3,5-diaminobenzoic acid;hydrochloride

C7H9ClN2O2 — CID 43835047

IUPAC3,5-diaminobenzoic acid;hydrochloride
SMILESCl.Nc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C7H8N2O2.ClH/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,8-9H2,(H,10,11);1H
InChIKeyGJYYDDRSICTFRM-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.97
Rot. Bonds1

About 3,5-diaminobenzoic acid;hydrochloride

3,5-diaminobenzoic acid;hydrochloride (PubChem CID 43835047) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 3,5-diaminobenzoic acid;hydrochloride.

Molecular Properties

Compound Name3,5-diaminobenzoic acid;hydrochloride
PubChem CID43835047
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name3,5-diaminobenzoic acid;hydrochloride
SMILESCl.Nc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C7H8N2O2.ClH/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,8-9H2,(H,10,11);1H
InChIKeyGJYYDDRSICTFRM-UHFFFAOYSA-N
XLogP0.97
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diaminobenzoic acid;hydrochloride?
The IUPAC name of 3,5-diaminobenzoic acid;hydrochloride (CID 43835047) is 3,5-diaminobenzoic acid;hydrochloride.
What is the SMILES notation for 3,5-diaminobenzoic acid;hydrochloride?
The canonical SMILES for 3,5-diaminobenzoic acid;hydrochloride is Cl.Nc1cc(N)cc(C(=O)O)c1.
What is the InChIKey of 3,5-diaminobenzoic acid;hydrochloride?
The InChIKey is GJYYDDRSICTFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.ClH/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,8-9H2,(H,10,11);1H.
What are the key properties of 3,5-diaminobenzoic acid;hydrochloride?
3,5-diaminobenzoic acid;hydrochloride has a molecular weight of 188.61 g/mol, XLogP of 0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diaminobenzoic acid;hydrochloride is sourced from PubChem (CID 43835047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).