3-chlorobenzo[b][1,4]benzoxazepine

C13H8ClNO — CID 838267

IUPAC3-chlorobenzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)N=Cc1ccccc1O2
InChIInChI=1S/C13H8ClNO/c14-10-5-6-13-11(7-10)15-8-9-3-1-2-4-12(9)16-13/h1-8H
InChIKeyRTQDEGQPODPWJO-UHFFFAOYSA-N
MW229.67 g/mol
LogP4.20
Rot. Bonds

About 3-chlorobenzo[b][1,4]benzoxazepine

3-chlorobenzo[b][1,4]benzoxazepine (PubChem CID 838267) has the molecular formula C13H8ClNO and a molecular weight of 229.67 g/mol. Its IUPAC name is 3-chlorobenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-chlorobenzo[b][1,4]benzoxazepine
PubChem CID838267
Molecular FormulaC13H8ClNO
Molecular Weight229.67 g/mol
Exact Mass229.03
IUPAC Name3-chlorobenzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)N=Cc1ccccc1O2
InChIInChI=1S/C13H8ClNO/c14-10-5-6-13-11(7-10)15-8-9-3-1-2-4-12(9)16-13/h1-8H
InChIKeyRTQDEGQPODPWJO-UHFFFAOYSA-N
XLogP4.20
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzo[b][1,4]benzoxazepine?
The IUPAC name of 3-chlorobenzo[b][1,4]benzoxazepine (CID 838267) is 3-chlorobenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-chlorobenzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-chlorobenzo[b][1,4]benzoxazepine is Clc1ccc2c(c1)N=Cc1ccccc1O2.
What is the InChIKey of 3-chlorobenzo[b][1,4]benzoxazepine?
The InChIKey is RTQDEGQPODPWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO/c14-10-5-6-13-11(7-10)15-8-9-3-1-2-4-12(9)16-13/h1-8H.
What are the key properties of 3-chlorobenzo[b][1,4]benzoxazepine?
3-chlorobenzo[b][1,4]benzoxazepine has a molecular weight of 229.67 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 838267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).