2-deuterio-2H-azepine

C6H7N — CID 175703466

IUPAC2-deuterio-2H-azepine
SMILES[2H]C1C=CC=CC=N1
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-5H,6H2/i6D
InChIKeySZTRCMOSUUQMBM-RAMDWTOOSA-N
MW94.14 g/mol
LogP1.18
Rot. Bonds

About 2-deuterio-2H-azepine

2-deuterio-2H-azepine (PubChem CID 175703466) has the molecular formula C6H7N and a molecular weight of 94.14 g/mol. Its IUPAC name is 2-deuterio-2H-azepine.

Molecular Properties

Compound Name2-deuterio-2H-azepine
PubChem CID175703466
Molecular FormulaC6H7N
Molecular Weight94.14 g/mol
Exact Mass94.06
IUPAC Name2-deuterio-2H-azepine
SMILES[2H]C1C=CC=CC=N1
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-5H,6H2/i6D
InChIKeySZTRCMOSUUQMBM-RAMDWTOOSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2H-pyrrole
CID 6857512
2H-azepine
CID 9964069
Azepinethione
CID 22442198
2-Aza-2,4,6-heptatriene
CID 59945193
1-Azacyclohepta-1,3,5,6-tetraene
CID 85965628
2-Methylideneazepine
CID 91214384
1,3-Azaborocine
CID 91326779
3,7-difluoro-2H-azepine
CID 143898404
3-fluoro-2H-azepine
CID 144256058
2-Ethenylidenepyrrole
CID 15272976
sorbaldehyde N-allylimine
CID 129811003
4-fluoro-2H-azepine
CID 170977640

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2H-azepine?
The IUPAC name of 2-deuterio-2H-azepine (CID 175703466) is 2-deuterio-2H-azepine.
What is the SMILES notation for 2-deuterio-2H-azepine?
The canonical SMILES for 2-deuterio-2H-azepine is [2H]C1C=CC=CC=N1.
What is the InChIKey of 2-deuterio-2H-azepine?
The InChIKey is SZTRCMOSUUQMBM-RAMDWTOOSA-N. The full InChI is InChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-5H,6H2/i6D.
What are the key properties of 2-deuterio-2H-azepine?
2-deuterio-2H-azepine has a molecular weight of 94.14 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2H-azepine is sourced from PubChem (CID 175703466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).