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

C17H11Cl2N3O3 — CID 108824998

IUPAC3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1cccc(C(=O)O)c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H11Cl2N3O3/c18-13-5-2-6-14(15(13)19)22-16(23)11(8-20)9-21-12-4-1-3-10(7-12)17(24)25/h1-7,9,21H,(H,22,23)(H,24,25)/b11-9-
InChIKeyAWSBGTCZJMDGJF-LUAWRHEFSA-N
MW376.20 g/mol
LogP4.15
Rot. Bonds5

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

3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 108824998) has the molecular formula C17H11Cl2N3O3 and a molecular weight of 376.20 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID108824998
Molecular FormulaC17H11Cl2N3O3
Molecular Weight376.20 g/mol
Exact Mass375.02
IUPAC Name3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESN#C/C(=C/Nc1cccc(C(=O)O)c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H11Cl2N3O3/c18-13-5-2-6-14(15(13)19)22-16(23)11(8-20)9-21-12-4-1-3-10(7-12)17(24)25/h1-7,9,21H,(H,22,23)(H,24,25)/b11-9-
InChIKeyAWSBGTCZJMDGJF-LUAWRHEFSA-N
XLogP4.15
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.15
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

3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108825007
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825141
3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
3-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108842806
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825271
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108825097
3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835770
(Z)-3-(benzhydrylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825063
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825175

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid (CID 108824998) is 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid is N#C/C(=C/Nc1cccc(C(=O)O)c1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is AWSBGTCZJMDGJF-LUAWRHEFSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3/c18-13-5-2-6-14(15(13)19)22-16(23)11(8-20)9-21-12-4-1-3-10(7-12)17(24)25/h1-7,9,21H,(H,22,23)(H,24,25)/b11-9-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 376.20 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108824998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).