2-(2,3-diaminophenyl)propanenitrile

C9H11N3 — CID 23459353

IUPAC2-(2,3-diaminophenyl)propanenitrile
SMILESCC(C#N)c1cccc(N)c1N
InChIInChI=1S/C9H11N3/c1-6(5-10)7-3-2-4-8(11)9(7)12/h2-4,6H,11-12H2,1H3
InChIKeyDMQQQAPLOZXZSN-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.48
Rot. Bonds1

About 2-(2,3-diaminophenyl)propanenitrile

2-(2,3-diaminophenyl)propanenitrile (PubChem CID 23459353) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-(2,3-diaminophenyl)propanenitrile.

Molecular Properties

Compound Name2-(2,3-diaminophenyl)propanenitrile
PubChem CID23459353
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-(2,3-diaminophenyl)propanenitrile
SMILESCC(C#N)c1cccc(N)c1N
InChIInChI=1S/C9H11N3/c1-6(5-10)7-3-2-4-8(11)9(7)12/h2-4,6H,11-12H2,1H3
InChIKeyDMQQQAPLOZXZSN-UHFFFAOYSA-N
XLogP1.48
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.48
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 2-(2,3-diaminophenyl)propanenitrile?
The IUPAC name of 2-(2,3-diaminophenyl)propanenitrile (CID 23459353) is 2-(2,3-diaminophenyl)propanenitrile.
What is the SMILES notation for 2-(2,3-diaminophenyl)propanenitrile?
The canonical SMILES for 2-(2,3-diaminophenyl)propanenitrile is CC(C#N)c1cccc(N)c1N.
What is the InChIKey of 2-(2,3-diaminophenyl)propanenitrile?
The InChIKey is DMQQQAPLOZXZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-6(5-10)7-3-2-4-8(11)9(7)12/h2-4,6H,11-12H2,1H3.
What are the key properties of 2-(2,3-diaminophenyl)propanenitrile?
2-(2,3-diaminophenyl)propanenitrile has a molecular weight of 161.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diaminophenyl)propanenitrile is sourced from PubChem (CID 23459353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).