2319832
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8
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8
7
7
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6
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6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
4
-1
8
1
1
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9
13
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8
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22
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2
2
2
1
2
1
1
1
1
1
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1
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1
1
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2
1
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1
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5
255
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2.866
4.5981
6.3301
2
3.732
4.5981
5.4641
2.866
3.732
3.732
4.5981
5.4641
2.866
2.866
4.5981
6.3301
3.732
2
2.866
3.732
2
2.3291
3.9781
4.5981
5.2181
6.6401
6.8671
6.0201
4.269
1.4631
4.269
1.4631
-2.75
0.25
-2.75
3.75
3.75
-2.75
-1.25
3.25
-1.25
-2.25
-0.75
-2.25
-0.75
0.25
-3.75
-0.75
0.75
0.75
2.25
1.75
1.75
-1.06
-3.75
-4.37
-3.75
-1.2869
-0.44
-0.2131
0.44
0.44
2.06
2.06
8
8
8
8
8
8
14
14
17
18
19
19
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18
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21
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21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
502
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00040000000C0881980433C0831040008902255253008200002002002888010864CA88202A88D19184200068872208C9871080000E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,3-dimethyl-5-[(4-nitrophenyl)methylene]hexahydropyrimidine-2,4,6-trione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,3-dimethyl-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1,3-dimethyl-5-(4-nitrobenzylidene)barbituric acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C13H11N3O5/c1-14-11(17)10(12(18)15(2)13(14)19)7-8-3-5-9(6-4-8)16(20)21/h3-7H,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GOLASROORCXIBD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
289.06987
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C13H11N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
289.24354
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1C(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N(C1=O)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1C(=O)C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N(C1=O)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
289.06987
21
0
0
0
0
0
0
0
1
1