4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid

C10H10ClNO4 — CID 19099511

IUPAC4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)CCl
InChIInChI=1S/C10H10ClNO4/c1-16-8-4-6(10(14)15)2-3-7(8)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyMCVUUFLFMSMGRV-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.57
Rot. Bonds4

About 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid

4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid (PubChem CID 19099511) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
PubChem CID19099511
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NC(=O)CCl
InChIInChI=1S/C10H10ClNO4/c1-16-8-4-6(10(14)15)2-3-7(8)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyMCVUUFLFMSMGRV-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-chloroacetyl)amino]-3-methoxybenzoate
CID 83318590
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid
CID 166390559
3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
CID 57478924
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
4-[2-(2,4-dimethoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397323
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
2-chloro-N-(4-hydroxy-2,5-dimethoxyphenyl)acetamide
CID 91138680
(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium
CID 176970364

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid (CID 19099511) is 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NC(=O)CCl.
What is the InChIKey of 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid?
The InChIKey is MCVUUFLFMSMGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-16-8-4-6(10(14)15)2-3-7(8)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid?
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid has a molecular weight of 243.65 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid is sourced from PubChem (CID 19099511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).