3,4-diamino-2-chlorobenzoic acid

C7H7ClN2O2 — CID 154372958

IUPAC3,4-diamino-2-chlorobenzoic acid
SMILESNc1ccc(C(=O)O)c(Cl)c1N
InChIInChI=1S/C7H7ClN2O2/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2H,9-10H2,(H,11,12)
InChIKeyAPVMZJPDBHIKJE-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.20
Rot. Bonds1

About 3,4-diamino-2-chlorobenzoic acid

3,4-diamino-2-chlorobenzoic acid (PubChem CID 154372958) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is 3,4-diamino-2-chlorobenzoic acid.

Molecular Properties

Compound Name3,4-diamino-2-chlorobenzoic acid
PubChem CID154372958
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name3,4-diamino-2-chlorobenzoic acid
SMILESNc1ccc(C(=O)O)c(Cl)c1N
InChIInChI=1S/C7H7ClN2O2/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2H,9-10H2,(H,11,12)
InChIKeyAPVMZJPDBHIKJE-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

4-amino-3-chloro-2-hydroxybenzoic acid
CID 54442590
3-amino-2-chloro-4-(trifluoromethyl)benzoic acid
CID 84701475
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
dipotassium;benzene-1,2,3,4-tetramine;3,6-dicarboxybenzene-1,2-diolate
CID 66739034
2-(3,4-diamino-2-chlorophenyl)acetic acid
CID 171016624
2,3-diamino-4-chlorobenzoic acid
CID 10655174
3,4-diamino-2-(hydroxymethyl)benzoic acid
CID 163777335
3,4-diamino-2-phosphonobenzoic acid
CID 66809110
3,4-diamino-2-sulfobenzoic acid
CID 87161662
3-amino-4-chloro-2-sulfamoylbenzoic acid
CID 70516592
2-amino-4-chloro-3-fluorobenzoic acid
CID 28974171
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-chlorobenzoic acid?
The IUPAC name of 3,4-diamino-2-chlorobenzoic acid (CID 154372958) is 3,4-diamino-2-chlorobenzoic acid.
What is the SMILES notation for 3,4-diamino-2-chlorobenzoic acid?
The canonical SMILES for 3,4-diamino-2-chlorobenzoic acid is Nc1ccc(C(=O)O)c(Cl)c1N.
What is the InChIKey of 3,4-diamino-2-chlorobenzoic acid?
The InChIKey is APVMZJPDBHIKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2H,9-10H2,(H,11,12).
What are the key properties of 3,4-diamino-2-chlorobenzoic acid?
3,4-diamino-2-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 3,4-diamino-2-chlorobenzoic acid is sourced from PubChem (CID 154372958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).