3,4-diaminobenzonitrile

C7H7N3 — CID 737285

IUPAC3,4-diaminobenzonitrile
SMILESN#Cc1ccc(N)c(N)c1
InChIInChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2
InChIKeyVWLLPPSBBHDXHK-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.72
Rot. Bonds

About 3,4-diaminobenzonitrile

3,4-diaminobenzonitrile (PubChem CID 737285) has the molecular formula C7H7N3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 3,4-diaminobenzonitrile.

Molecular Properties

Compound Name3,4-diaminobenzonitrile
PubChem CID737285
Molecular FormulaC7H7N3
Molecular Weight133.15 g/mol
Exact Mass133.06
IUPAC Name3,4-diaminobenzonitrile
SMILESN#Cc1ccc(N)c(N)c1
InChIInChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2
InChIKeyVWLLPPSBBHDXHK-UHFFFAOYSA-N
XLogP0.72
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.72
H-Bond Donors ≤ 52
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 3,4-diaminobenzonitrile?
The IUPAC name of 3,4-diaminobenzonitrile (CID 737285) is 3,4-diaminobenzonitrile.
What is the SMILES notation for 3,4-diaminobenzonitrile?
The canonical SMILES for 3,4-diaminobenzonitrile is N#Cc1ccc(N)c(N)c1.
What is the InChIKey of 3,4-diaminobenzonitrile?
The InChIKey is VWLLPPSBBHDXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2.
What are the key properties of 3,4-diaminobenzonitrile?
3,4-diaminobenzonitrile has a molecular weight of 133.15 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminobenzonitrile is sourced from PubChem (CID 737285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).