2-amino-3-(dichloromethyl)benzoic acid

C8H7Cl2NO2 — CID 19064080

IUPAC2-amino-3-(dichloromethyl)benzoic acid
SMILESNc1c(C(=O)O)cccc1C(Cl)Cl
InChIInChI=1S/C8H7Cl2NO2/c9-7(10)4-2-1-3-5(6(4)11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKeyWOZUKMLVZLWZKX-UHFFFAOYSA-N
MW220.06 g/mol
LogP2.44
Rot. Bonds2

About 2-amino-3-(dichloromethyl)benzoic acid

2-amino-3-(dichloromethyl)benzoic acid (PubChem CID 19064080) has the molecular formula C8H7Cl2NO2 and a molecular weight of 220.06 g/mol. Its IUPAC name is 2-amino-3-(dichloromethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(dichloromethyl)benzoic acid
PubChem CID19064080
Molecular FormulaC8H7Cl2NO2
Molecular Weight220.06 g/mol
Exact Mass218.99
IUPAC Name2-amino-3-(dichloromethyl)benzoic acid
SMILESNc1c(C(=O)O)cccc1C(Cl)Cl
InChIInChI=1S/C8H7Cl2NO2/c9-7(10)4-2-1-3-5(6(4)11)8(12)13/h1-3,7H,11H2,(H,12,13)
InChIKeyWOZUKMLVZLWZKX-UHFFFAOYSA-N
XLogP2.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.06
LogP ≤ 52.44
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-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
2-(2-carboxyphenyl)-6-(dichloromethyl)benzoic acid
CID 138471085
2-amino-3-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881717
2-amino-3-methylbenzoic acid;azane
CID 69400013
2-amino-3-phenylsulfanylbenzoic acid
CID 115547407
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
2-amino-3-(3,5-dichlorophenoxy)benzoic acid
CID 115547178
2-amino-3-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 115545326
2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid
CID 23405622
2-amino-3-(3-oxobutanoyl)benzoic acid
CID 154106250
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
2-amino-3-(2-methylpropylsulfanyl)benzoic acid
CID 115547492

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(dichloromethyl)benzoic acid?
The IUPAC name of 2-amino-3-(dichloromethyl)benzoic acid (CID 19064080) is 2-amino-3-(dichloromethyl)benzoic acid.
What is the SMILES notation for 2-amino-3-(dichloromethyl)benzoic acid?
The canonical SMILES for 2-amino-3-(dichloromethyl)benzoic acid is Nc1c(C(=O)O)cccc1C(Cl)Cl.
What is the InChIKey of 2-amino-3-(dichloromethyl)benzoic acid?
The InChIKey is WOZUKMLVZLWZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2/c9-7(10)4-2-1-3-5(6(4)11)8(12)13/h1-3,7H,11H2,(H,12,13).
What are the key properties of 2-amino-3-(dichloromethyl)benzoic acid?
2-amino-3-(dichloromethyl)benzoic acid has a molecular weight of 220.06 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(dichloromethyl)benzoic acid is sourced from PubChem (CID 19064080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).