2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid

C13H12FN3O3 — CID 108851831

IUPAC2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H12FN3O3/c1-8(13(19)20)16-7-9(6-15)12(18)17-11-4-2-10(14)3-5-11/h2-5,7-8,16H,1H3,(H,17,18)(H,19,20)/b9-7-
InChIKeyHAOHHEZDHKOVQC-CLFYSBASSA-N
MW277.26 g/mol
LogP1.23
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid (PubChem CID 108851831) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid
PubChem CID108851831
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCC(N/C=C(/C#N)C(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H12FN3O3/c1-8(13(19)20)16-7-9(6-15)12(18)17-11-4-2-10(14)3-5-11/h2-5,7-8,16H,1H3,(H,17,18)(H,19,20)/b9-7-
InChIKeyHAOHHEZDHKOVQC-CLFYSBASSA-N
XLogP1.23
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid with MolForge

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Related Compounds

(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108816873
2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108860727
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
2-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108856299
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108851777
2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108828433
2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849220
2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
CID 108818453
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108817232
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849966

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid (CID 108851831) is 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid is CC(N/C=C(/C#N)C(=O)Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid?
The InChIKey is HAOHHEZDHKOVQC-CLFYSBASSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-8(13(19)20)16-7-9(6-15)12(18)17-11-4-2-10(14)3-5-11/h2-5,7-8,16H,1H3,(H,17,18)(H,19,20)/b9-7-.
What are the key properties of 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid is sourced from PubChem (CID 108851831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).