3,5-diamino-2-methylbenzoic acid

C8H10N2O2 — CID 597171

IUPAC3,5-diamino-2-methylbenzoic acid
SMILESCc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C8H10N2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,9-10H2,1H3,(H,11,12)
InChIKeyRKBQPUFPJRCJKE-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.86
Rot. Bonds1

About 3,5-diamino-2-methylbenzoic acid

3,5-diamino-2-methylbenzoic acid (PubChem CID 597171) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3,5-diamino-2-methylbenzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-methylbenzoic acid
PubChem CID597171
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3,5-diamino-2-methylbenzoic acid
SMILESCc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C8H10N2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,9-10H2,1H3,(H,11,12)
InChIKeyRKBQPUFPJRCJKE-UHFFFAOYSA-N
XLogP0.86
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.86
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-diamino-2-methylbenzoic acid?
The IUPAC name of 3,5-diamino-2-methylbenzoic acid (CID 597171) is 3,5-diamino-2-methylbenzoic acid.
What is the SMILES notation for 3,5-diamino-2-methylbenzoic acid?
The canonical SMILES for 3,5-diamino-2-methylbenzoic acid is Cc1c(N)cc(N)cc1C(=O)O.
What is the InChIKey of 3,5-diamino-2-methylbenzoic acid?
The InChIKey is RKBQPUFPJRCJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3H,9-10H2,1H3,(H,11,12).
What are the key properties of 3,5-diamino-2-methylbenzoic acid?
3,5-diamino-2-methylbenzoic acid has a molecular weight of 166.18 g/mol, XLogP of 0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-methylbenzoic acid is sourced from PubChem (CID 597171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).