70678511
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8
8
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8
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6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
4
-1
8
1
1
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29
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30
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2
2
2
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
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1
1
1
12
9
23
17
26
11
2
1
1
5
255
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5.4641
3.732
7.1962
2
3.732
5.4641
6.3301
2.866
2.866
4.5981
3.732
2.866
3.732
2
4.5981
5.4641
3.732
2.866
3.732
2
6.3301
3.1951
2.3291
4.269
1.4631
4.269
4.269
1.4631
5.4641
6.8671
-0.69
-3.69
-3.69
4.31
4.31
-3.69
-2.19
3.81
0.81
-2.19
-1.69
-0.19
1.31
1.31
-3.19
-1.69
-0.69
2.81
2.31
2.31
-3.19
-2
-0.5
1
1
-0.38
2.62
2.62
-4.31
-1.88
8
8
8
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9
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
517
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000C0881980031C082D040008902255253008200002002002888010064CA88202A88D19184200068852208C9871080000E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[(E)-3-(4-nitrophenyl)prop-2-enylidene]barbituric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H9N3O5/c17-11-10(12(18)15-13(19)14-11)3-1-2-8-4-6-9(7-5-8)16(20)21/h1-7H,(H2,14,15,17,18,19)/b2-1+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MLXVJXPSNYDYIR-OWOJBTEDSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
287.05422
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H9N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
287.22766
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=CC=C1C=CC=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=CC=C1/C=C/C=C2C(=O)NC(=O)NC2=O)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
121
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
287.05422
21
0
0
0
1
1
0
0
1
5