diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine

C77H75ClN12O23 — CID 157273912

IUPACdiethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine
SMILESCCOC(=O)C(=CN/C(=C/[N+](=O)[O-])c1ccccc1)C(=O)OCC.CCOC(=O)c1c[nH]c(-c2ccccc2)c([N+](=O)[O-])c1=O.CCOC(=O)c1cnc(-c2ccccc2)c([N+](=O)[O-])c1Cl.CCOC(=O)c1cnc(-c2ccccc2)c([N+](=O)[O-])c1NC(C)C.N/C(=C\[N+](=O)[O-])c1ccccc1.O=[N+]([O-])/C=C/c1ccccc1
InChIInChI=1S/C17H19N3O4.C16H18N2O6.C14H11ClN2O4.C14H12N2O5.C8H8N2O2.C8H7NO2/c1-4-24-17(21)13-10-18-14(12-8-6-5-7-9-12)16(20(22)23)15(13)19-11(2)3;1-3-23-15(19)13(16(20)24-4-2)10-17-14(11-18(21)22)12-8-6-5-7-9-12;1-2-21-14(18)10-8-16-12(9-6-4-3-5-7-9)13(11(10)15)17(19)20;1-2-21-14(18)10-8-15-11(9-6-4-3-5-7-9)12(13(10)17)16(19)20;9-8(6-10(11)12)7-4-2-1-3-5-7;10-9(11)7-6-8-4-2-1-3-5-8/h5-11H,4H2,1-3H3,(H,18,19);5-11,17H,3-4H2,1-2H3;3-8H,2H2,1H3;3-8H,2H2,1H3,(H,15,17);1-6H,9H2;1-7H/b;14-11+;;;8-6-;7-6+
InChIKeyAYWAZJXEQQAZNQ-BDZXJJBJSA-N
MW1571.96 g/mol
LogP14.28
Rot. Bonds26

About diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine

diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine (PubChem CID 157273912) has the molecular formula C77H75ClN12O23 and a molecular weight of 1571.96 g/mol. Its IUPAC name is diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine.

Molecular Properties

Compound Namediethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine
PubChem CID157273912
Molecular FormulaC77H75ClN12O23
Molecular Weight1571.96 g/mol
Exact Mass1570.48
IUPAC Namediethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine
SMILESCCOC(=O)C(=CN/C(=C/[N+](=O)[O-])c1ccccc1)C(=O)OCC.CCOC(=O)c1c[nH]c(-c2ccccc2)c([N+](=O)[O-])c1=O.CCOC(=O)c1cnc(-c2ccccc2)c([N+](=O)[O-])c1Cl.CCOC(=O)c1cnc(-c2ccccc2)c([N+](=O)[O-])c1NC(C)C.N/C(=C\[N+](=O)[O-])c1ccccc1.O=[N+]([O-])/C=C/c1ccccc1
InChIInChI=1S/C17H19N3O4.C16H18N2O6.C14H11ClN2O4.C14H12N2O5.C8H8N2O2.C8H7NO2/c1-4-24-17(21)13-10-18-14(12-8-6-5-7-9-12)16(20(22)23)15(13)19-11(2)3;1-3-23-15(19)13(16(20)24-4-2)10-17-14(11-18(21)22)12-8-6-5-7-9-12;1-2-21-14(18)10-8-16-12(9-6-4-3-5-7-9)13(11(10)15)17(19)20;1-2-21-14(18)10-8-15-11(9-6-4-3-5-7-9)12(13(10)17)16(19)20;9-8(6-10(11)12)7-4-2-1-3-5-7;10-9(11)7-6-8-4-2-1-3-5-8/h5-11H,4H2,1-3H3,(H,18,19);5-11,17H,3-4H2,1-2H3;3-8H,2H2,1H3;3-8H,2H2,1H3,(H,15,17);1-6H,9H2;1-7H/b;14-11+;;;8-6-;7-6+
InChIKeyAYWAZJXEQQAZNQ-BDZXJJBJSA-N
XLogP14.28
TPSA499.06 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.96
LogP ≤ 514.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine with MolForge

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Related Compounds

Ethyl 5-amino-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 5-(benzylamino)-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
CID 158069082
Ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[[4-(2-methoxy-2-oxoethyl)phenyl]methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
CID 159036262
aniline;diethyl 2-(anilinomethylidene)propanedioate;ethane;ethyl 4-chloroquinoline-3-carboxylate;ethyl 4-oxo-1H-quinoline-3-carboxylate
CID 160270548
Ethyl 5-amino-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 6-chloro-5-nitropyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
CID 160976745
CID 161420858
CID 161420858
Ethyl 5-amino-6-(cyclohexylmethyl)pyridine-3-carboxylate;ethyl 4-(cyclohexylamino)-3-[(4-ethoxycarbonylphenyl)methylamino]benzoate;ethyl 4-(cyclohexylamino)-3-[(4-methoxycarbonylphenyl)methylamino]benzoate;ethyl 6-(cyclohexylmethyl)-5-nitropyridine-3-carboxylate
CID 161789452

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine?
The IUPAC name of diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine (CID 157273912) is diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine.
What is the SMILES notation for diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine?
The canonical SMILES for diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine is CCOC(=O)C(=CN/C(=C/[N+](=O)[O-])c1ccccc1)C(=O)OCC.CCOC(=O)c1c[nH]c(-c2ccccc2)c([N+](=O)[O-])c1=O.CCOC(=O)c1cnc(-c2ccccc2)c([N+](=O)[O-])c1Cl.CCOC(=O)c1cnc(-c2ccccc2)c([N+](=O)[O-])c1NC(C)C.N/C(=C\[N+](=O)[O-])c1ccccc1.O=[N+]([O-])/C=C/c1ccccc1.
What is the InChIKey of diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine?
The InChIKey is AYWAZJXEQQAZNQ-BDZXJJBJSA-N. The full InChI is InChI=1S/C17H19N3O4.C16H18N2O6.C14H11ClN2O4.C14H12N2O5.C8H8N2O2.C8H7NO2/c1-4-24-17(21)13-10-18-14(12-8-6-5-7-9-12)16(20(22)23)15(13)19-11(2)3;1-3-23-15(19)13(16(20)24-4-2)10-17-14(11-18(21)22)12-8-6-5-7-9-12;1-2-21-14(18)10-8-16-12(9-6-4-3-5-7-9)13(11(10)15)17(19)20;1-2-21-14(18)10-8-15-11(9-6-4-3-5-7-9)12(13(10)17)16(19)20;9-8(6-10(11)12)7-4-2-1-3-5-7;10-9(11)7-6-8-4-2-1-3-5-8/h5-11H,4H2,1-3H3,(H,18,19);5-11,17H,3-4H2,1-2H3;3-8H,2H2,1H3;3-8H,2H2,1H3,(H,15,17);1-6H,9H2;1-7H/b;14-11+;;;8-6-;7-6+.
What are the key properties of diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine?
diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine has a molecular weight of 1571.96 g/mol, XLogP of 14.28, 26 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[(E)-2-nitro-1-phenylethenyl]amino]methylidene]propanedioate;ethyl 4-chloro-5-nitro-6-phenylpyridine-3-carboxylate;ethyl 5-nitro-4-oxo-6-phenyl-1H-pyridine-3-carboxylate;ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate;[(E)-2-nitroethenyl]benzene;(Z)-2-nitro-1-phenylethenamine is sourced from PubChem (CID 157273912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).