3H-azepine-2,3-diamine

C6H9N3 — CID 91119379

IUPAC3H-azepine-2,3-diamine
SMILESNC1=NC=CC=CC1N
InChIInChI=1S/C6H9N3/c7-5-3-1-2-4-9-6(5)8/h1-5H,7H2,(H2,8,9)
InChIKeyZPXAABYYNFBJTD-UHFFFAOYSA-N
MW123.16 g/mol
LogP-0.25
Rot. Bonds

About 3H-azepine-2,3-diamine

3H-azepine-2,3-diamine (PubChem CID 91119379) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 3H-azepine-2,3-diamine.

Molecular Properties

Compound Name3H-azepine-2,3-diamine
PubChem CID91119379
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name3H-azepine-2,3-diamine
SMILESNC1=NC=CC=CC1N
InChIInChI=1S/C6H9N3/c7-5-3-1-2-4-9-6(5)8/h1-5H,7H2,(H2,8,9)
InChIKeyZPXAABYYNFBJTD-UHFFFAOYSA-N
XLogP-0.25
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3H-Azepin-2-amine
CID 12372783
1,2-Dihydropyridine-2-carboximidamide
CID 19041114
3H-azepine-2,4-diamine
CID 154161880
CID 159640719
CID 159640719
3H-azepin-2-amine;hydrochloride
CID 160338141
3H-azepin-2-amine;dihydrobromide
CID 162691468
3H-azepin-3-amine
CID 167246423
N-propan-2-yl-1,3-dihydroazepin-2-imine
CID 137197349

Frequently Asked Questions

What is the IUPAC name of 3H-azepine-2,3-diamine?
The IUPAC name of 3H-azepine-2,3-diamine (CID 91119379) is 3H-azepine-2,3-diamine.
What is the SMILES notation for 3H-azepine-2,3-diamine?
The canonical SMILES for 3H-azepine-2,3-diamine is NC1=NC=CC=CC1N.
What is the InChIKey of 3H-azepine-2,3-diamine?
The InChIKey is ZPXAABYYNFBJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c7-5-3-1-2-4-9-6(5)8/h1-5H,7H2,(H2,8,9).
What are the key properties of 3H-azepine-2,3-diamine?
3H-azepine-2,3-diamine has a molecular weight of 123.16 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepine-2,3-diamine is sourced from PubChem (CID 91119379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).