2-deuterio-3H-azepine

C6H7N — CID 56631948

IUPAC2-deuterio-3H-azepine
SMILES[2H]C1=NC=CC=CC1
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-3,5-6H,4H2/i6D
InChIKeyVEBXESWALRZCMT-RAMDWTOOSA-N
MW94.14 g/mol
LogP1.53
Rot. Bonds

About 2-deuterio-3H-azepine

2-deuterio-3H-azepine (PubChem CID 56631948) has the molecular formula C6H7N and a molecular weight of 94.14 g/mol. Its IUPAC name is 2-deuterio-3H-azepine.

Molecular Properties

Compound Name2-deuterio-3H-azepine
PubChem CID56631948
Molecular FormulaC6H7N
Molecular Weight94.14 g/mol
Exact Mass94.06
IUPAC Name2-deuterio-3H-azepine
SMILES[2H]C1=NC=CC=CC1
InChIInChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-3,5-6H,4H2/i6D
InChIKeyVEBXESWALRZCMT-RAMDWTOOSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-3H-azepine?
The IUPAC name of 2-deuterio-3H-azepine (CID 56631948) is 2-deuterio-3H-azepine.
What is the SMILES notation for 2-deuterio-3H-azepine?
The canonical SMILES for 2-deuterio-3H-azepine is [2H]C1=NC=CC=CC1.
What is the InChIKey of 2-deuterio-3H-azepine?
The InChIKey is VEBXESWALRZCMT-RAMDWTOOSA-N. The full InChI is InChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-3,5-6H,4H2/i6D.
What are the key properties of 2-deuterio-3H-azepine?
2-deuterio-3H-azepine has a molecular weight of 94.14 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-3H-azepine is sourced from PubChem (CID 56631948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).