2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid

C15H16ClN3O3 — CID 108860727

IUPAC2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(N/C=C(/C#N)C(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H16ClN3O3/c1-9(2)13(15(21)22)18-8-10(7-17)14(20)19-12-5-3-11(16)4-6-12/h3-6,8-9,13,18H,1-2H3,(H,19,20)(H,21,22)/b10-8-
InChIKeyMWEMPSMJUIBADK-NTMALXAHSA-N
MW321.76 g/mol
LogP2.38
Rot. Bonds6

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

2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (PubChem CID 108860727) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
PubChem CID108860727
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(N/C=C(/C#N)C(=O)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H16ClN3O3/c1-9(2)13(15(21)22)18-8-10(7-17)14(20)19-12-5-3-11(16)4-6-12/h3-6,8-9,13,18H,1-2H3,(H,19,20)(H,21,22)/b10-8-
InChIKeyMWEMPSMJUIBADK-NTMALXAHSA-N
XLogP2.38
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.38
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)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108856299
2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108828433
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
2-[[(Z)-2-cyano-3-(3-hydroxyanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108816875
2-[[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108851831
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849966
2-[[(Z)-3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108837714
2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
CID 108818453
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845760
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108817232
2-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108826941

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid (CID 108860727) is 2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is CC(C)C(N/C=C(/C#N)C(=O)Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
The InChIKey is MWEMPSMJUIBADK-NTMALXAHSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9(2)13(15(21)22)18-8-10(7-17)14(20)19-12-5-3-11(16)4-6-12/h3-6,8-9,13,18H,1-2H3,(H,19,20)(H,21,22)/b10-8-.
What are the key properties of 2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid?
2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid has a molecular weight of 321.76 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108860727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).