2,3-diamino-4-chlorobenzoic acid

C7H7ClN2O2 — CID 10655174

IUPAC2,3-diamino-4-chlorobenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1N
InChIInChI=1S/C7H7ClN2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,9-10H2,(H,11,12)
InChIKeyWMCUTMUPSSWSMP-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.20
Rot. Bonds1

About 2,3-diamino-4-chlorobenzoic acid

2,3-diamino-4-chlorobenzoic acid (PubChem CID 10655174) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is 2,3-diamino-4-chlorobenzoic acid.

Molecular Properties

Compound Name2,3-diamino-4-chlorobenzoic acid
PubChem CID10655174
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name2,3-diamino-4-chlorobenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1N
InChIInChI=1S/C7H7ClN2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,9-10H2,(H,11,12)
InChIKeyWMCUTMUPSSWSMP-UHFFFAOYSA-N
XLogP1.20
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid
CID 66515130
3-amino-4-chloro-2-methoxybenzoic acid
CID 84670289
3-amino-4-chloro-2-sulfamoylbenzoic acid
CID 70516592
2-amino-4-chloro-3-trimethylsilyloxybenzoic acid
CID 167731210
3,4-diamino-2-chlorobenzoic acid
CID 154372958
4-amino-5-chloro-1-benzothiophene-3-carboxylic acid
CID 130803459
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
4-amino-2-chlorobenzoic acid;carbamic acid
CID 67980253
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
5-[(S)-amino(carboxy)methyl]-2-chlorobenzoic acid
CID 66512999
5-(1-aminoethyl)-2-chlorobenzoic acid
CID 55271591

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-4-chlorobenzoic acid?
The IUPAC name of 2,3-diamino-4-chlorobenzoic acid (CID 10655174) is 2,3-diamino-4-chlorobenzoic acid.
What is the SMILES notation for 2,3-diamino-4-chlorobenzoic acid?
The canonical SMILES for 2,3-diamino-4-chlorobenzoic acid is Nc1c(Cl)ccc(C(=O)O)c1N.
What is the InChIKey of 2,3-diamino-4-chlorobenzoic acid?
The InChIKey is WMCUTMUPSSWSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,9-10H2,(H,11,12).
What are the key properties of 2,3-diamino-4-chlorobenzoic acid?
2,3-diamino-4-chlorobenzoic acid has a molecular weight of 186.60 g/mol, XLogP of 1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-chlorobenzoic acid is sourced from PubChem (CID 10655174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).