2H-pyridine-3,3-diamine

C5H9N3 — CID 141229879

IUPAC2H-pyridine-3,3-diamine
SMILESNC1(N)C=CC=NC1
InChIInChI=1S/C5H9N3/c6-5(7)2-1-3-8-4-5/h1-3H,4,6-7H2
InChIKeyWHJAZCLQUSWGGB-UHFFFAOYSA-N
MW111.15 g/mol
LogP-0.76
Rot. Bonds

About 2H-pyridine-3,3-diamine

2H-pyridine-3,3-diamine (PubChem CID 141229879) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 2H-pyridine-3,3-diamine.

Molecular Properties

Compound Name2H-pyridine-3,3-diamine
PubChem CID141229879
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name2H-pyridine-3,3-diamine
SMILESNC1(N)C=CC=NC1
InChIInChI=1S/C5H9N3/c6-5(7)2-1-3-8-4-5/h1-3H,4,6-7H2
InChIKeyWHJAZCLQUSWGGB-UHFFFAOYSA-N
XLogP-0.76
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-pyridine-3,3-diamine?
The IUPAC name of 2H-pyridine-3,3-diamine (CID 141229879) is 2H-pyridine-3,3-diamine.
What is the SMILES notation for 2H-pyridine-3,3-diamine?
The canonical SMILES for 2H-pyridine-3,3-diamine is NC1(N)C=CC=NC1.
What is the InChIKey of 2H-pyridine-3,3-diamine?
The InChIKey is WHJAZCLQUSWGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c6-5(7)2-1-3-8-4-5/h1-3H,4,6-7H2.
What are the key properties of 2H-pyridine-3,3-diamine?
2H-pyridine-3,3-diamine has a molecular weight of 111.15 g/mol, XLogP of -0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyridine-3,3-diamine is sourced from PubChem (CID 141229879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).