3-chloro-6-methylbenzo[b][1,4]benzoxazepine

C14H10ClNO — CID 780276

IUPAC3-chloro-6-methylbenzo[b][1,4]benzoxazepine
SMILESCC1=Nc2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C14H10ClNO/c1-9-11-4-2-3-5-13(11)17-14-7-6-10(15)8-12(14)16-9/h2-8H,1H3
InChIKeyREKAIDBIZIWUGY-UHFFFAOYSA-N
MW243.69 g/mol
LogP4.59
Rot. Bonds

About 3-chloro-6-methylbenzo[b][1,4]benzoxazepine

3-chloro-6-methylbenzo[b][1,4]benzoxazepine (PubChem CID 780276) has the molecular formula C14H10ClNO and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-chloro-6-methylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-chloro-6-methylbenzo[b][1,4]benzoxazepine
PubChem CID780276
Molecular FormulaC14H10ClNO
Molecular Weight243.69 g/mol
Exact Mass243.05
IUPAC Name3-chloro-6-methylbenzo[b][1,4]benzoxazepine
SMILESCC1=Nc2cc(Cl)ccc2Oc2ccccc21
InChIInChI=1S/C14H10ClNO/c1-9-11-4-2-3-5-13(11)17-14-7-6-10(15)8-12(14)16-9/h2-8H,1H3
InChIKeyREKAIDBIZIWUGY-UHFFFAOYSA-N
XLogP4.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 3-chloro-6-methylbenzo[b][1,4]benzoxazepine (CID 780276) is 3-chloro-6-methylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-chloro-6-methylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-chloro-6-methylbenzo[b][1,4]benzoxazepine is CC1=Nc2cc(Cl)ccc2Oc2ccccc21.
What is the InChIKey of 3-chloro-6-methylbenzo[b][1,4]benzoxazepine?
The InChIKey is REKAIDBIZIWUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO/c1-9-11-4-2-3-5-13(11)17-14-7-6-10(15)8-12(14)16-9/h2-8H,1H3.
What are the key properties of 3-chloro-6-methylbenzo[b][1,4]benzoxazepine?
3-chloro-6-methylbenzo[b][1,4]benzoxazepine has a molecular weight of 243.69 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 780276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).