4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate

C17H12N3O4- — CID 7333267

IUPAC4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O4/c1-11-4-2-3-5-14(11)19-17(22)13(10-18)8-12-6-7-16(21)15(9-12)20(23)24/h2-9,21H,1H3,(H,19,22)/p-1/b13-8+
InChIKeyRYJQQYLKVJWSDD-MDWZMJQESA-M
MW322.30 g/mol
LogP2.52
Rot. Bonds4

About 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate

4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate (PubChem CID 7333267) has the molecular formula C17H12N3O4- and a molecular weight of 322.30 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
PubChem CID7333267
Molecular FormulaC17H12N3O4-
Molecular Weight322.30 g/mol
Exact Mass322.08
IUPAC Name4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O4/c1-11-4-2-3-5-14(11)19-17(22)13(10-18)8-12-6-7-16(21)15(9-12)20(23)24/h2-9,21H,1H3,(H,19,22)/p-1/b13-8+
InChIKeyRYJQQYLKVJWSDD-MDWZMJQESA-M
XLogP2.52
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 6957260
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 3525537
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]prop-2-enamide
CID 39378556
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
(Z)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 99910383
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
(Z)-2-cyano-N-(2-methylphenyl)-3-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 98313875
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 6286554
(E)-2-cyano-N-(2-methylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50864394
(E)-2-cyano-3-(4-methyl-3-nitrophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18266916

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate (CID 7333267) is 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate is Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate?
The InChIKey is RYJQQYLKVJWSDD-MDWZMJQESA-M. The full InChI is InChI=1S/C17H13N3O4/c1-11-4-2-3-5-14(11)19-17(22)13(10-18)8-12-6-7-16(21)15(9-12)20(23)24/h2-9,21H,1H3,(H,19,22)/p-1/b13-8+.
What are the key properties of 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate?
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate has a molecular weight of 322.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate is sourced from PubChem (CID 7333267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).