2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid

C12H9Cl2N3O3 — CID 108828792

IUPAC2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid
SMILESN#C/C(=C/NCC(=O)O)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3O3/c13-8-1-2-10(9(14)3-8)17-12(20)7(4-15)5-16-6-11(18)19/h1-3,5,16H,6H2,(H,17,20)(H,18,19)/b7-5-
InChIKeyVXIVPFZDNRDOHU-ALCCZGGFSA-N
MW314.13 g/mol
LogP2.01
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid

2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid (PubChem CID 108828792) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid
PubChem CID108828792
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid
SMILESN#C/C(=C/NCC(=O)O)C(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2N3O3/c13-8-1-2-10(9(14)3-8)17-12(20)7(4-15)5-16-6-11(18)19/h1-3,5,16H,6H2,(H,17,20)(H,18,19)/b7-5-
InChIKeyVXIVPFZDNRDOHU-ALCCZGGFSA-N
XLogP2.01
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.01
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-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]butanoic acid
CID 108828797
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108828865
(Z)-N-(4-amino-2-chlorophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108859331
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(2-ethylanilino)prop-2-enamide
CID 108828959
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108828729
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(diethylamino)anilino]prop-2-enamide
CID 108828963
(Z)-2-cyano-3-(dibenzylamino)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828890
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
4-[[(Z)-2-cyano-3-(2,4-dichloroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823169
(Z)-3-(1-adamantylamino)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828978

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid (CID 108828792) is 2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid is N#C/C(=C/NCC(=O)O)C(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid?
The InChIKey is VXIVPFZDNRDOHU-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c13-8-1-2-10(9(14)3-8)17-12(20)7(4-15)5-16-6-11(18)19/h1-3,5,16H,6H2,(H,17,20)(H,18,19)/b7-5-.
What are the key properties of 2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid has a molecular weight of 314.13 g/mol, XLogP of 2.01, 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-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid is sourced from PubChem (CID 108828792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).