1H-pyridine-2,2-diamine

C5H9N3 — CID 70517398

IUPAC1H-pyridine-2,2-diamine
SMILESNC1(N)C=CC=CN1
InChIInChI=1S/C5H9N3/c6-5(7)3-1-2-4-8-5/h1-4,8H,6-7H2
InChIKeySRICROQPOLNYOO-UHFFFAOYSA-N
MW111.15 g/mol
LogP-0.77
Rot. Bonds

About 1H-pyridine-2,2-diamine

1H-pyridine-2,2-diamine (PubChem CID 70517398) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 1H-pyridine-2,2-diamine.

Molecular Properties

Compound Name1H-pyridine-2,2-diamine
PubChem CID70517398
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name1H-pyridine-2,2-diamine
SMILESNC1(N)C=CC=CN1
InChIInChI=1S/C5H9N3/c6-5(7)3-1-2-4-8-5/h1-4,8H,6-7H2
InChIKeySRICROQPOLNYOO-UHFFFAOYSA-N
XLogP-0.77
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1H-pyridine-2,2-diamine 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 1H-pyridine-2,2-diamine?
The IUPAC name of 1H-pyridine-2,2-diamine (CID 70517398) is 1H-pyridine-2,2-diamine.
What is the SMILES notation for 1H-pyridine-2,2-diamine?
The canonical SMILES for 1H-pyridine-2,2-diamine is NC1(N)C=CC=CN1.
What is the InChIKey of 1H-pyridine-2,2-diamine?
The InChIKey is SRICROQPOLNYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c6-5(7)3-1-2-4-8-5/h1-4,8H,6-7H2.
What are the key properties of 1H-pyridine-2,2-diamine?
1H-pyridine-2,2-diamine has a molecular weight of 111.15 g/mol, XLogP of -0.77, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridine-2,2-diamine is sourced from PubChem (CID 70517398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).