4-(but-2-enoylamino)-3-chlorobenzoic acid

C11H10ClNO3 — CID 77034162

IUPAC4-(but-2-enoylamino)-3-chlorobenzoic acid
SMILESCC=CC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H10ClNO3/c1-2-3-10(14)13-9-5-4-7(11(15)16)6-8(9)12/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyWLYGTNYUFXPMLH-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.55
Rot. Bonds3

About 4-(but-2-enoylamino)-3-chlorobenzoic acid

4-(but-2-enoylamino)-3-chlorobenzoic acid (PubChem CID 77034162) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 4-(but-2-enoylamino)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(but-2-enoylamino)-3-chlorobenzoic acid
PubChem CID77034162
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name4-(but-2-enoylamino)-3-chlorobenzoic acid
SMILESCC=CC(=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H10ClNO3/c1-2-3-10(14)13-9-5-4-7(11(15)16)6-8(9)12/h2-6H,1H3,(H,13,14)(H,15,16)
InChIKeyWLYGTNYUFXPMLH-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.55
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

N-(2-chloro-4-hydroxyphenyl)but-2-enamide
CID 77042642
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 24707804
3-(but-2-enoylamino)-4-methoxybenzoic acid
CID 77004878
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid
CID 77034280
3-(but-2-enoylamino)-4-chloro-N,N-dimethylbenzamide
CID 112727335
(E)-N-(2-bromo-4-chlorophenyl)but-2-enamide
CID 81027410
N-(5-bromo-2-chlorophenyl)but-2-enamide
CID 76977308
3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
CID 104829282
3,4-bis[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 35209489
4-(but-2-enoylamino)-2-chlorobenzoic acid
CID 61398495
3-chloro-4-(propylamino)benzoic acid
CID 63089109

Frequently Asked Questions

What is the IUPAC name of 4-(but-2-enoylamino)-3-chlorobenzoic acid?
The IUPAC name of 4-(but-2-enoylamino)-3-chlorobenzoic acid (CID 77034162) is 4-(but-2-enoylamino)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(but-2-enoylamino)-3-chlorobenzoic acid?
The canonical SMILES for 4-(but-2-enoylamino)-3-chlorobenzoic acid is CC=CC(=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-(but-2-enoylamino)-3-chlorobenzoic acid?
The InChIKey is WLYGTNYUFXPMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-2-3-10(14)13-9-5-4-7(11(15)16)6-8(9)12/h2-6H,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(but-2-enoylamino)-3-chlorobenzoic acid?
4-(but-2-enoylamino)-3-chlorobenzoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-2-enoylamino)-3-chlorobenzoic acid is sourced from PubChem (CID 77034162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).