2-amino-5-(bromomethyl)-3-chlorobenzoic acid

C8H7BrClNO2 — CID 175569613

IUPAC2-amino-5-(bromomethyl)-3-chlorobenzoic acid
SMILESNc1c(Cl)cc(CBr)cc1C(=O)O
InChIInChI=1S/C8H7BrClNO2/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-2H,3,11H2,(H,12,13)
InChIKeyAVDIRZBHYBYJQF-UHFFFAOYSA-N
MW264.51 g/mol
LogP2.52
Rot. Bonds2

About 2-amino-5-(bromomethyl)-3-chlorobenzoic acid

2-amino-5-(bromomethyl)-3-chlorobenzoic acid (PubChem CID 175569613) has the molecular formula C8H7BrClNO2 and a molecular weight of 264.51 g/mol. Its IUPAC name is 2-amino-5-(bromomethyl)-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-(bromomethyl)-3-chlorobenzoic acid
PubChem CID175569613
Molecular FormulaC8H7BrClNO2
Molecular Weight264.51 g/mol
Exact Mass262.93
IUPAC Name2-amino-5-(bromomethyl)-3-chlorobenzoic acid
SMILESNc1c(Cl)cc(CBr)cc1C(=O)O
InChIInChI=1S/C8H7BrClNO2/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-2H,3,11H2,(H,12,13)
InChIKeyAVDIRZBHYBYJQF-UHFFFAOYSA-N
XLogP2.52
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.51
LogP ≤ 52.52
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-amino-4-bromo-3,5-dichlorobenzoic acid
CID 118019194
2-[5-(bromomethyl)-3-chloro-2-fluorophenyl]acetic acid
CID 171019054
2-(bromomethyl)-4-chloro-5-fluorobenzoic acid
CID 171019929
1-(2-amino-3-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021726
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349
2-amino-5-bromo-4-chloro-3-methoxybenzoic acid
CID 90257890
5-(bromomethyl)-2-cyano-3-sulfanylbenzoic acid
CID 130698645
2-(4-amino-3-chloro-5-methoxyphenyl)acetic acid
CID 91620100
2-amino-5-chloro-3-iodo-4-methylbenzoic acid
CID 87269500
2-amino-5-bromo-3-chloro-4-methylbenzoic acid
CID 122552787
2-amino-5-chloro-3-iodobenzoic acid
CID 53441656

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(bromomethyl)-3-chlorobenzoic acid?
The IUPAC name of 2-amino-5-(bromomethyl)-3-chlorobenzoic acid (CID 175569613) is 2-amino-5-(bromomethyl)-3-chlorobenzoic acid.
What is the SMILES notation for 2-amino-5-(bromomethyl)-3-chlorobenzoic acid?
The canonical SMILES for 2-amino-5-(bromomethyl)-3-chlorobenzoic acid is Nc1c(Cl)cc(CBr)cc1C(=O)O.
What is the InChIKey of 2-amino-5-(bromomethyl)-3-chlorobenzoic acid?
The InChIKey is AVDIRZBHYBYJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO2/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-2H,3,11H2,(H,12,13).
What are the key properties of 2-amino-5-(bromomethyl)-3-chlorobenzoic acid?
2-amino-5-(bromomethyl)-3-chlorobenzoic acid has a molecular weight of 264.51 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(bromomethyl)-3-chlorobenzoic acid is sourced from PubChem (CID 175569613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).