3,4-diamino-5-methoxybenzonitrile

C8H9N3O — CID 45122422

IUPAC3,4-diamino-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(N)c1N
InChIInChI=1S/C8H9N3O/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-3H,10-11H2,1H3
InChIKeyVIHPYUJKPGNDQZ-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.73
Rot. Bonds1

About 3,4-diamino-5-methoxybenzonitrile

3,4-diamino-5-methoxybenzonitrile (PubChem CID 45122422) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3,4-diamino-5-methoxybenzonitrile.

Molecular Properties

Compound Name3,4-diamino-5-methoxybenzonitrile
PubChem CID45122422
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3,4-diamino-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(N)c1N
InChIInChI=1S/C8H9N3O/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-3H,10-11H2,1H3
InChIKeyVIHPYUJKPGNDQZ-UHFFFAOYSA-N
XLogP0.73
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-diamino-5-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-5-methoxybenzonitrile?
The IUPAC name of 3,4-diamino-5-methoxybenzonitrile (CID 45122422) is 3,4-diamino-5-methoxybenzonitrile.
What is the SMILES notation for 3,4-diamino-5-methoxybenzonitrile?
The canonical SMILES for 3,4-diamino-5-methoxybenzonitrile is COc1cc(C#N)cc(N)c1N.
What is the InChIKey of 3,4-diamino-5-methoxybenzonitrile?
The InChIKey is VIHPYUJKPGNDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-3H,10-11H2,1H3.
What are the key properties of 3,4-diamino-5-methoxybenzonitrile?
3,4-diamino-5-methoxybenzonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-5-methoxybenzonitrile is sourced from PubChem (CID 45122422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).