4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

C17H11FN3O5- — CID 7948360

IUPAC4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H12FN3O5/c1-26-15-8-10(7-14(16(15)22)21(24)25)6-11(9-19)17(23)20-13-5-3-2-4-12(13)18/h2-8,22H,1H3,(H,20,23)/p-1/b11-6+
InChIKeyRIJMGFQOFDHYDU-IZZDOVSWSA-M
MW356.29 g/mol
LogP2.36
Rot. Bonds5

About 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate

4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (PubChem CID 7948360) has the molecular formula C17H11FN3O5- and a molecular weight of 356.29 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
PubChem CID7948360
Molecular FormulaC17H11FN3O5-
Molecular Weight356.29 g/mol
Exact Mass356.07
IUPAC Name4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H12FN3O5/c1-26-15-8-10(7-14(16(15)22)21(24)25)6-11(9-19)17(23)20-13-5-3-2-4-12(13)18/h2-8,22H,1H3,(H,20,23)/p-1/b11-6+
InChIKeyRIJMGFQOFDHYDU-IZZDOVSWSA-M
XLogP2.36
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7967401
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 3407196
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6011417
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 3134826
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752
(Z)-2-cyano-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 75409092
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate (CID 7948360) is 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
The InChIKey is RIJMGFQOFDHYDU-IZZDOVSWSA-M. The full InChI is InChI=1S/C17H12FN3O5/c1-26-15-8-10(7-14(16(15)22)21(24)25)6-11(9-19)17(23)20-13-5-3-2-4-12(13)18/h2-8,22H,1H3,(H,20,23)/p-1/b11-6+.
What are the key properties of 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate?
4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate has a molecular weight of 356.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7948360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).