2-amino-6-(1-chloroethyl)benzoic acid

C9H10ClNO2 — CID 19612043

IUPAC2-amino-6-(1-chloroethyl)benzoic acid
SMILESCC(Cl)c1cccc(N)c1C(=O)O
InChIInChI=1S/C9H10ClNO2/c1-5(10)6-3-2-4-7(11)8(6)9(12)13/h2-5H,11H2,1H3,(H,12,13)
InChIKeyKCWUJMWFOTZFON-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.27
Rot. Bonds2

About 2-amino-6-(1-chloroethyl)benzoic acid

2-amino-6-(1-chloroethyl)benzoic acid (PubChem CID 19612043) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 2-amino-6-(1-chloroethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(1-chloroethyl)benzoic acid
PubChem CID19612043
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name2-amino-6-(1-chloroethyl)benzoic acid
SMILESCC(Cl)c1cccc(N)c1C(=O)O
InChIInChI=1S/C9H10ClNO2/c1-5(10)6-3-2-4-7(11)8(6)9(12)13/h2-5H,11H2,1H3,(H,12,13)
InChIKeyKCWUJMWFOTZFON-UHFFFAOYSA-N
XLogP2.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.27
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

2,3-bis(1-chloroethyl)aniline
CID 23046773
acetic acid;2-amino-6-chlorobenzoic acid
CID 175066849
2-amino-6-(dichloromethoxy)benzoic acid
CID 19612025
2-amino-6-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820348
2,4-bis(3-amino-2-methylphenyl)pentan-3-one
CID 175239812
2-(3-acetylsulfanyl-1,2-dihydroxypropyl)-6-aminobenzoic acid
CID 170822406
2-amino-6-bromobenzoic acid
CID 10560649
2-amino-6-iodobenzoic acid
CID 12761007
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
2-amino-6-[(E)-2-(3-amino-2-carboxyphenyl)ethenyl]benzoic acid
CID 67351270
2-amino-6-methyl-N-[1-(2-methylphenyl)ethyl]benzamide
CID 61118569
2-amino-6-(butan-2-yloxymethyl)benzoic acid
CID 104825450

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1-chloroethyl)benzoic acid?
The IUPAC name of 2-amino-6-(1-chloroethyl)benzoic acid (CID 19612043) is 2-amino-6-(1-chloroethyl)benzoic acid.
What is the SMILES notation for 2-amino-6-(1-chloroethyl)benzoic acid?
The canonical SMILES for 2-amino-6-(1-chloroethyl)benzoic acid is CC(Cl)c1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-(1-chloroethyl)benzoic acid?
The InChIKey is KCWUJMWFOTZFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-5(10)6-3-2-4-7(11)8(6)9(12)13/h2-5H,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-6-(1-chloroethyl)benzoic acid?
2-amino-6-(1-chloroethyl)benzoic acid has a molecular weight of 199.64 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1-chloroethyl)benzoic acid is sourced from PubChem (CID 19612043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).