2H-azepine;hydron

C6H8N+ — CID 174384996

IUPAC2H-azepine;hydron
SMILESC1=CC=NCC=C1.[H+]
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-5H,6H2/p+1
InChIKeySZTRCMOSUUQMBM-UHFFFAOYSA-O
MW94.14 g/mol
LogP1.30
Rot. Bonds

About 2H-azepine;hydron

2H-azepine;hydron (PubChem CID 174384996) has the molecular formula C6H8N+ and a molecular weight of 94.14 g/mol. Its IUPAC name is 2H-azepine;hydron.

Molecular Properties

Compound Name2H-azepine;hydron
PubChem CID174384996
Molecular FormulaC6H8N+
Molecular Weight94.14 g/mol
Exact Mass94.07
IUPAC Name2H-azepine;hydron
SMILESC1=CC=NCC=C1.[H+]
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-5H,6H2/p+1
InChIKeySZTRCMOSUUQMBM-UHFFFAOYSA-O
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2H-azepine
CID 9964069
(E)-N-prop-2-enylbut-2-en-1-imine
CID 15326645
Azepinethione
CID 22442198
2-Aza-2,4,6-heptatriene
CID 59945193
1-Azacyclohepta-1,3,5,6-tetraene
CID 85965628
4-Aza-1,3,6-heptatriene
CID 91105654
2-Methylideneazepine
CID 91214384
3-fluoro-2H-azepine
CID 144256058
(2E)-3-fluoro-N-methylpenta-2,4-dien-1-imine
CID 144460052
sorbaldehyde N-allylimine
CID 129811003
(2Z,4E)-5-fluoro-N-methylpenta-2,4-dien-1-imine
CID 142827323
4-fluoro-2H-azepine
CID 170977640

Frequently Asked Questions

What is the IUPAC name of 2H-azepine;hydron?
The IUPAC name of 2H-azepine;hydron (CID 174384996) is 2H-azepine;hydron.
What is the SMILES notation for 2H-azepine;hydron?
The canonical SMILES for 2H-azepine;hydron is C1=CC=NCC=C1.[H+].
What is the InChIKey of 2H-azepine;hydron?
The InChIKey is SZTRCMOSUUQMBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-5H,6H2/p+1.
What are the key properties of 2H-azepine;hydron?
2H-azepine;hydron has a molecular weight of 94.14 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-azepine;hydron is sourced from PubChem (CID 174384996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).