3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride

C9H9Cl2NO3 — CID 67825046

IUPAC3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(CCl)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H8ClNO3.ClH/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14;/h1-4H,5H2,(H,11,12)(H,13,14);1H
InChIKeyPAGPIQUQQIHVPB-UHFFFAOYSA-N
MW250.08 g/mol
LogP1.98
Rot. Bonds3

About 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride

3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride (PubChem CID 67825046) has the molecular formula C9H9Cl2NO3 and a molecular weight of 250.08 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
PubChem CID67825046
Molecular FormulaC9H9Cl2NO3
Molecular Weight250.08 g/mol
Exact Mass249.00
IUPAC Name3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
SMILESCl.O=C(CCl)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H8ClNO3.ClH/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14;/h1-4H,5H2,(H,11,12)(H,13,14);1H
InChIKeyPAGPIQUQQIHVPB-UHFFFAOYSA-N
XLogP1.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
2-chloro-N-(3-iodophenyl)acetamide
CID 2342100
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
3-[(2-chloroacetyl)amino]-N-(2-chlorophenyl)benzamide
CID 164603585
3-[[2-(3-methylphenyl)acetyl]amino]benzoic acid
CID 17127022
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride (CID 67825046) is 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride is Cl.O=C(CCl)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride?
The InChIKey is PAGPIQUQQIHVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3.ClH/c10-5-8(12)11-7-3-1-2-6(4-7)9(13)14;/h1-4H,5H2,(H,11,12)(H,13,14);1H.
What are the key properties of 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride?
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride has a molecular weight of 250.08 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 67825046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).