1H-azepin-3-ylmethanol

C7H9NO — CID 22019459

IUPAC1H-azepin-3-ylmethanol
SMILESOCC1=CNC=CC=C1
InChIInChI=1S/C7H9NO/c9-6-7-3-1-2-4-8-5-7/h1-5,8-9H,6H2
InChIKeyJCFJWZQIUOFCKV-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.54
Rot. Bonds1

About 1H-azepin-3-ylmethanol

1H-azepin-3-ylmethanol (PubChem CID 22019459) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1H-azepin-3-ylmethanol.

Molecular Properties

Compound Name1H-azepin-3-ylmethanol
PubChem CID22019459
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1H-azepin-3-ylmethanol
SMILESOCC1=CNC=CC=C1
InChIInChI=1S/C7H9NO/c9-6-7-3-1-2-4-8-5-7/h1-5,8-9H,6H2
InChIKeyJCFJWZQIUOFCKV-UHFFFAOYSA-N
XLogP0.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-azepin-3-ylmethanol?
The IUPAC name of 1H-azepin-3-ylmethanol (CID 22019459) is 1H-azepin-3-ylmethanol.
What is the SMILES notation for 1H-azepin-3-ylmethanol?
The canonical SMILES for 1H-azepin-3-ylmethanol is OCC1=CNC=CC=C1.
What is the InChIKey of 1H-azepin-3-ylmethanol?
The InChIKey is JCFJWZQIUOFCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c9-6-7-3-1-2-4-8-5-7/h1-5,8-9H,6H2.
What are the key properties of 1H-azepin-3-ylmethanol?
1H-azepin-3-ylmethanol has a molecular weight of 123.15 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepin-3-ylmethanol is sourced from PubChem (CID 22019459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).