3H-azepine;hydron

C6H8N+ — CID 174627618

IUPAC3H-azepine;hydron
SMILESC1=CCC=NC=C1.[H+]
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-3,5-6H,4H2/p+1
InChIKeyVEBXESWALRZCMT-UHFFFAOYSA-O
MW94.14 g/mol
LogP1.64
Rot. Bonds

About 3H-azepine;hydron

3H-azepine;hydron (PubChem CID 174627618) has the molecular formula C6H8N+ and a molecular weight of 94.14 g/mol. Its IUPAC name is 3H-azepine;hydron.

Molecular Properties

Compound Name3H-azepine;hydron
PubChem CID174627618
Molecular FormulaC6H8N+
Molecular Weight94.14 g/mol
Exact Mass94.07
IUPAC Name3H-azepine;hydron
SMILESC1=CCC=NC=C1.[H+]
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-3,5-6H,4H2/p+1
InChIKeyVEBXESWALRZCMT-UHFFFAOYSA-O
XLogP1.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.14
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3H-azepine;hydron?
The IUPAC name of 3H-azepine;hydron (CID 174627618) is 3H-azepine;hydron.
What is the SMILES notation for 3H-azepine;hydron?
The canonical SMILES for 3H-azepine;hydron is C1=CCC=NC=C1.[H+].
What is the InChIKey of 3H-azepine;hydron?
The InChIKey is VEBXESWALRZCMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-3,5-6H,4H2/p+1.
What are the key properties of 3H-azepine;hydron?
3H-azepine;hydron has a molecular weight of 94.14 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepine;hydron is sourced from PubChem (CID 174627618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).