3-butyloxazepine

C9H13NO — CID 175907696

IUPAC3-butyloxazepine
SMILESCCCCC1=NOC=CC=C1
InChIInChI=1S/C9H13NO/c1-2-3-6-9-7-4-5-8-11-10-9/h4-5,7-8H,2-3,6H2,1H3
InChIKeyWEBCTPAPBQIIND-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.63
Rot. Bonds3

About 3-butyloxazepine

3-butyloxazepine (PubChem CID 175907696) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-butyloxazepine.

Molecular Properties

Compound Name3-butyloxazepine
PubChem CID175907696
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-butyloxazepine
SMILESCCCCC1=NOC=CC=C1
InChIInChI=1S/C9H13NO/c1-2-3-6-9-7-4-5-8-11-10-9/h4-5,7-8H,2-3,6H2,1H3
InChIKeyWEBCTPAPBQIIND-UHFFFAOYSA-N
XLogP2.63
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyloxazepine?
The IUPAC name of 3-butyloxazepine (CID 175907696) is 3-butyloxazepine.
What is the SMILES notation for 3-butyloxazepine?
The canonical SMILES for 3-butyloxazepine is CCCCC1=NOC=CC=C1.
What is the InChIKey of 3-butyloxazepine?
The InChIKey is WEBCTPAPBQIIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-3-6-9-7-4-5-8-11-10-9/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 3-butyloxazepine?
3-butyloxazepine has a molecular weight of 151.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyloxazepine is sourced from PubChem (CID 175907696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).