3,4-diamino-2-methoxybenzonitrile

C8H9N3O — CID 67059560

IUPAC3,4-diamino-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(N)c1N
InChIInChI=1S/C8H9N3O/c1-12-8-5(4-9)2-3-6(10)7(8)11/h2-3H,10-11H2,1H3
InChIKeyAOMNESRAPUOXLF-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.73
Rot. Bonds1

About 3,4-diamino-2-methoxybenzonitrile

3,4-diamino-2-methoxybenzonitrile (PubChem CID 67059560) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 3,4-diamino-2-methoxybenzonitrile.

Molecular Properties

Compound Name3,4-diamino-2-methoxybenzonitrile
PubChem CID67059560
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name3,4-diamino-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(N)c1N
InChIInChI=1S/C8H9N3O/c1-12-8-5(4-9)2-3-6(10)7(8)11/h2-3H,10-11H2,1H3
InChIKeyAOMNESRAPUOXLF-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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-methoxybenzonitrile?
The IUPAC name of 3,4-diamino-2-methoxybenzonitrile (CID 67059560) is 3,4-diamino-2-methoxybenzonitrile.
What is the SMILES notation for 3,4-diamino-2-methoxybenzonitrile?
The canonical SMILES for 3,4-diamino-2-methoxybenzonitrile is COc1c(C#N)ccc(N)c1N.
What is the InChIKey of 3,4-diamino-2-methoxybenzonitrile?
The InChIKey is AOMNESRAPUOXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-12-8-5(4-9)2-3-6(10)7(8)11/h2-3H,10-11H2,1H3.
What are the key properties of 3,4-diamino-2-methoxybenzonitrile?
3,4-diamino-2-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-2-methoxybenzonitrile is sourced from PubChem (CID 67059560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).