4-amino-2-(chloromethyl)benzoic acid

C8H8ClNO2 — CID 18504952

IUPAC4-amino-2-(chloromethyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(CCl)c1
InChIInChI=1S/C8H8ClNO2/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3H,4,10H2,(H,11,12)
InChIKeyYESDZDQOQXXCAV-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.71
Rot. Bonds2

About 4-amino-2-(chloromethyl)benzoic acid

4-amino-2-(chloromethyl)benzoic acid (PubChem CID 18504952) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 4-amino-2-(chloromethyl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(chloromethyl)benzoic acid
PubChem CID18504952
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name4-amino-2-(chloromethyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(CCl)c1
InChIInChI=1S/C8H8ClNO2/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3H,4,10H2,(H,11,12)
InChIKeyYESDZDQOQXXCAV-UHFFFAOYSA-N
XLogP1.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)terephthalic acid
CID 90704685
4-amino-2-(2-phenylethyl)benzoic acid
CID 66690543
4-amino-2-hexadecylbenzoic acid
CID 167455079
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
1-[5-amino-2-(chloromethyl)phenyl]propan-2-one
CID 131214073
bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
CID 174768494
4-amino-2-chlorobenzoic acid;carbamic acid
CID 67980253
4-amino-2-hydroxybenzoic acid;dihydrochloride
CID 140557780
(5-amino-2-carboxyphenyl)mercury
CID 3029231
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567
cesium 5-amino-2-carboxyphenolate
CID 23674816
lithium;4-amino-2-hydroxybenzoic acid;hydride
CID 173041117

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(chloromethyl)benzoic acid?
The IUPAC name of 4-amino-2-(chloromethyl)benzoic acid (CID 18504952) is 4-amino-2-(chloromethyl)benzoic acid.
What is the SMILES notation for 4-amino-2-(chloromethyl)benzoic acid?
The canonical SMILES for 4-amino-2-(chloromethyl)benzoic acid is Nc1ccc(C(=O)O)c(CCl)c1.
What is the InChIKey of 4-amino-2-(chloromethyl)benzoic acid?
The InChIKey is YESDZDQOQXXCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3H,4,10H2,(H,11,12).
What are the key properties of 4-amino-2-(chloromethyl)benzoic acid?
4-amino-2-(chloromethyl)benzoic acid has a molecular weight of 185.61 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(chloromethyl)benzoic acid is sourced from PubChem (CID 18504952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).