66900567
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255
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5.4641
2.866
6.3301
3.732
8.0622
9.7942
8.9282
7.1962
5.4641
8.9282
5.4641
4.5981
5.4641
6.3301
4.5981
7.1962
6.3301
6.3301
6.3301
8.0622
7.1962
8.0622
3.732
7.1962
6.3301
6.3301
2
6.3301
7.1962
4.0611
6.8671
6.8671
5.7932
7.1962
8.5991
4.9272
5.7932
2.31
1.4631
1.69
5.7101
6.3301
6.9501
7.7331
7.1962
-0.75
1.75
-4.25
3.25
-4.25
-2.25
-3.75
3.25
3.25
-2.75
0.25
1.75
2.25
-1.25
0.75
-2.75
0.75
1.75
-2.25
-2.25
-0.75
-1.25
2.25
-3.75
3.75
4.75
2.25
-5.25
5.25
0.44
0.44
2.06
-2.56
-0.13
-0.94
3.56
5.06
2.7869
2.56
1.7131
-5.25
-5.87
-5.25
4.94
5.87
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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
647
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3C00000000000000000000000000000000000000306000000000000000014000001E00140000000C0C81980232CE82D04400890225D25B00820800252200288801066CCA0C263AC4B59B8639A8E6D411C8E9C7FAC8308E00400100000200000080020000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 5-(3-methoxycarbonyl-4-nitro-phenoxy)-2-(prop-2-enoylamino)benzoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(3-methoxycarbonyl-4-nitrophenoxy)-2-(1-oxoprop-2-enylamino)benzoic acid methyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 5-(3-methoxycarbonyl-4-nitrophenoxy)-2-(prop-2-enoylamino)benzoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 5-(3-methoxycarbonyl-4-nitro-phenoxy)-2-(prop-2-enoylamino)benzoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-acrylamido-5-(3-carbomethoxy-4-nitro-phenoxy)benzoic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H16N2O8/c1-4-17(22)20-15-7-5-11(9-13(15)18(23)27-2)29-12-6-8-16(21(25)26)14(10-12)19(24)28-3/h4-10H,1H2,2-3H3,(H,20,22)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GDTXWSDHISPMBS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
400.090665
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H16N2O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
400.33894
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(=O)C1=C(C=CC(=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)NC(=O)C=C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(=O)C1=C(C=CC(=C1)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)OC)NC(=O)C=C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
137
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
400.090665
29
0
0
0
0
0
0
0
1
5