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

C18H14N3O4- — CID 6957260

IUPAC4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc([O-])c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H15N3O4/c1-11-3-5-15(12(2)7-11)20-18(23)14(10-19)8-13-4-6-17(22)16(9-13)21(24)25/h3-9,22H,1-2H3,(H,20,23)/p-1/b14-8+
InChIKeyFJCTURFOOXVAIU-RIYZIHGNSA-M
MW336.33 g/mol
LogP2.83
Rot. Bonds4

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

4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate (PubChem CID 6957260) has the molecular formula C18H14N3O4- and a molecular weight of 336.33 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
PubChem CID6957260
Molecular FormulaC18H14N3O4-
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2ccc([O-])c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C18H15N3O4/c1-11-3-5-15(12(2)7-11)20-18(23)14(10-19)8-13-4-6-17(22)16(9-13)21(24)25/h3-9,22H,1-2H3,(H,20,23)/p-1/b14-8+
InChIKeyFJCTURFOOXVAIU-RIYZIHGNSA-M
XLogP2.83
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.83
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-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 2261855
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
2-cyano-3-(3-methoxyphenyl)-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 3686418
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 99881815
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 99887365
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50864403
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4903887

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate (CID 6957260) is 4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate is Cc1ccc(NC(=O)/C(C#N)=C/c2ccc([O-])c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate?
The InChIKey is FJCTURFOOXVAIU-RIYZIHGNSA-M. The full InChI is InChI=1S/C18H15N3O4/c1-11-3-5-15(12(2)7-11)20-18(23)14(10-19)8-13-4-6-17(22)16(9-13)21(24)25/h3-9,22H,1-2H3,(H,20,23)/p-1/b14-8+.
What are the key properties of 4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate?
4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate has a molecular weight of 336.33 g/mol, XLogP of 2.83, 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-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate is sourced from PubChem (CID 6957260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).