(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid

C13H12ClNO3 — CID 70491440

IUPAC(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid
SMILESC=C(C)c1ccc(NC(=O)/C=C\C(=O)O)cc1Cl
InChIInChI=1S/C13H12ClNO3/c1-8(2)10-4-3-9(7-11(10)14)15-12(16)5-6-13(17)18/h3-7H,1H2,2H3,(H,15,16)(H,17,18)/b6-5-
InChIKeyLBZSSIXOYJEEDV-WAYWQWQTSA-N
MW265.70 g/mol
LogP2.95
Rot. Bonds4

About (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid

(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid (PubChem CID 70491440) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid
PubChem CID70491440
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid
SMILESC=C(C)c1ccc(NC(=O)/C=C\C(=O)O)cc1Cl
InChIInChI=1S/C13H12ClNO3/c1-8(2)10-4-3-9(7-11(10)14)15-12(16)5-6-13(17)18/h3-7H,1H2,2H3,(H,15,16)(H,17,18)/b6-5-
InChIKeyLBZSSIXOYJEEDV-WAYWQWQTSA-N
XLogP2.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.95
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

4-(but-2-enoylamino)-2-chlorobenzoic acid
CID 61398495
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
2-chloro-4-(2-methylprop-2-enoylamino)benzoic acid
CID 20793404
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
sodium;4-(4-chloroanilino)-4-oxobut-2-enoic acid;hydride
CID 173448641
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid
CID 3401413
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490
4-(3,4-dichloroanilino)-4-oxobut-2-enoate
CID 4065684

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid (CID 70491440) is (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid is C=C(C)c1ccc(NC(=O)/C=C\C(=O)O)cc1Cl.
What is the InChIKey of (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid?
The InChIKey is LBZSSIXOYJEEDV-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8(2)10-4-3-9(7-11(10)14)15-12(16)5-6-13(17)18/h3-7H,1H2,2H3,(H,15,16)(H,17,18)/b6-5-.
What are the key properties of (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid?
(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 70491440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).