(Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid

C10H8ClNO3 — CID 5356193

IUPAC(Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5-
InChIKeyFBTQVXSNFILAQY-WAYWQWQTSA-N
MW225.63 g/mol
LogP1.92
Rot. Bonds3

About (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid

(Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid (PubChem CID 5356193) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid
PubChem CID5356193
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name(Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5-
InChIKeyFBTQVXSNFILAQY-WAYWQWQTSA-N
XLogP1.92
TPSA66.40 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 ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid (CID 5356193) is (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid?
The InChIKey is FBTQVXSNFILAQY-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5-.
What are the key properties of (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid?
(Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid has a molecular weight of 225.63 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chloroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 5356193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).