2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid

C14H14ClN3O3 — CID 108849966

IUPAC2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NC(C)C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-8-3-4-11(15)5-12(8)18-13(19)10(6-16)7-17-9(2)14(20)21/h3-5,7,9,17H,1-2H3,(H,18,19)(H,20,21)/b10-7-
InChIKeyXDHLDRFQKMCANU-YFHOEESVSA-N
MW307.74 g/mol
LogP2.06
Rot. Bonds5

About 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid

2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid (PubChem CID 108849966) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
PubChem CID108849966
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NC(C)C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-8-3-4-11(15)5-12(8)18-13(19)10(6-16)7-17-9(2)14(20)21/h3-5,7,9,17H,1-2H3,(H,18,19)(H,20,21)/b10-7-
InChIKeyXDHLDRFQKMCANU-YFHOEESVSA-N
XLogP2.06
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.06
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'}

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Related Compounds

(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108849972
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enamide
CID 108849906
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108849985
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
CID 108850039
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108850125
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108850119
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 108817259

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid (CID 108849966) is 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid is Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\NC(C)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
The InChIKey is XDHLDRFQKMCANU-YFHOEESVSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8-3-4-11(15)5-12(8)18-13(19)10(6-16)7-17-9(2)14(20)21/h3-5,7,9,17H,1-2H3,(H,18,19)(H,20,21)/b10-7-.
What are the key properties of 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid has a molecular weight of 307.74 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid is sourced from PubChem (CID 108849966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).