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

C17H11N2O5- — CID 8828891

IUPAC4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H12N2O5/c1-24-14-5-3-12(4-6-14)17(21)13(10-18)8-11-2-7-16(20)15(9-11)19(22)23/h2-9,20H,1H3/p-1/b13-8+
InChIKeyITKZTRLWRNEELC-MDWZMJQESA-M
MW323.28 g/mol
LogP2.47
Rot. Bonds5

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

4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate (PubChem CID 8828891) has the molecular formula C17H11N2O5- and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
PubChem CID8828891
Molecular FormulaC17H11N2O5-
Molecular Weight323.28 g/mol
Exact Mass323.07
IUPAC Name4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H12N2O5/c1-24-14-5-3-12(4-6-14)17(21)13(10-18)8-11-2-7-16(20)15(9-11)19(22)23/h2-9,20H,1H3/p-1/b13-8+
InChIKeyITKZTRLWRNEELC-MDWZMJQESA-M
XLogP2.47
TPSA116.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
2-benzoyl-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-enenitrile
CID 5106963
2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3443288
(Z)-2-benzoyl-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]prop-2-enenitrile
CID 21381236
(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 24508765
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-nitrophenolate
CID 7275697
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate (CID 8828891) is 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate is COc1ccc(C(=O)/C(C#N)=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
The InChIKey is ITKZTRLWRNEELC-MDWZMJQESA-M. The full InChI is InChI=1S/C17H12N2O5/c1-24-14-5-3-12(4-6-14)17(21)13(10-18)8-11-2-7-16(20)15(9-11)19(22)23/h2-9,20H,1H3/p-1/b13-8+.
What are the key properties of 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate?
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate has a molecular weight of 323.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-nitrophenolate is sourced from PubChem (CID 8828891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).