(Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid

C10H8ClNO3 — CID 160713890

IUPAC(Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(\C(=O)O)c1ccccc1Cl
InChIInChI=1S/C10H8ClNO3/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-5H,(H2,12,13)(H,14,15)/b7-5-
InChIKeyRSFDEONJWFDEFM-ALCCZGGFSA-N
MW225.63 g/mol
LogP1.29
Rot. Bonds3

About (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid

(Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid (PubChem CID 160713890) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid
PubChem CID160713890
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name(Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid
SMILESNC(=O)/C=C(\C(=O)O)c1ccccc1Cl
InChIInChI=1S/C10H8ClNO3/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-5H,(H2,12,13)(H,14,15)/b7-5-
InChIKeyRSFDEONJWFDEFM-ALCCZGGFSA-N
XLogP1.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-amino-2-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid
CID 19910847
(Z)-2-(2-hydroxyphenyl)but-2-enediamide
CID 174773571
(E)-2-amino-4-(2,3-dichlorophenyl)-4-oxobut-2-enoic acid
CID 10563257
2-(2-chlorophenyl)-2-diazoacetic acid
CID 164992467
2-chlorobenzamide;4-hydroxybenzoic acid
CID 174910678
2-chlorobenzoic acid;terbium(3+);trichloride;hydrate
CID 174885949
N-carbamoyl-2-chloro-N-(2-chlorobenzoyl)benzamide
CID 70407474
2-chlorobenzenecarbothioamide
CID 139147259
(1-aminocyclopropyl)-(2-chlorophenyl)methanone
CID 116576455
2-aminoethanol;2-chlorobenzoic acid
CID 86075909
(Z)-3-(2-chlorophenyl)-2-fluorobut-2-enoic acid
CID 126623021
(2-chlorophenyl)-phenylmethanone;diphenylmethanone
CID 157388336

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid (CID 160713890) is (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid is NC(=O)/C=C(\C(=O)O)c1ccccc1Cl.
What is the InChIKey of (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid?
The InChIKey is RSFDEONJWFDEFM-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-5H,(H2,12,13)(H,14,15)/b7-5-.
What are the key properties of (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid?
(Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid has a molecular weight of 225.63 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-(2-chlorophenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 160713890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).