3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid

C13H14ClNO3 — CID 81362778

IUPAC3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid
SMILESCC/C=C(/C)C(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C13H14ClNO3/c1-3-4-8(2)12(16)15-11-6-9(13(17)18)5-10(14)7-11/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18)/b8-4-
InChIKeyDJDGMLJWDWUOAV-YWEYNIOJSA-N
MW267.71 g/mol
LogP3.33
Rot. Bonds4

About 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid

3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid (PubChem CID 81362778) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid
PubChem CID81362778
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid
SMILESCC/C=C(/C)C(=O)Nc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C13H14ClNO3/c1-3-4-8(2)12(16)15-11-6-9(13(17)18)5-10(14)7-11/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18)/b8-4-
InChIKeyDJDGMLJWDWUOAV-YWEYNIOJSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.33
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

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3-chloro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
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3-chloro-5-[(2,6-dihydroxybenzoyl)amino]benzoic acid
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1-[3-chloro-5-(ethylamino)phenyl]ethanone
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5-[2-(3,5-dichloroanilino)-2-oxoethoxy]benzene-1,3-dicarboxylic acid
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(Z)-N-(5-chloropyrazin-2-yl)-2-methylpent-2-enamide
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3,5-dichlorobenzoic acid;hydrochloride
CID 70357109

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid (CID 81362778) is 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid is CC/C=C(/C)C(=O)Nc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid?
The InChIKey is DJDGMLJWDWUOAV-YWEYNIOJSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-3-4-8(2)12(16)15-11-6-9(13(17)18)5-10(14)7-11/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18)/b8-4-.
What are the key properties of 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid?
3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid has a molecular weight of 267.71 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(Z)-2-methylpent-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 81362778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).