benzo[b][1,4]benzoxazepine-10-carbonitrile

C14H8N2O — CID 18690881

IUPACbenzo[b][1,4]benzoxazepine-10-carbonitrile
SMILESN#Cc1cccc2c1Oc1ccccc1N=C2
InChIInChI=1S/C14H8N2O/c15-8-10-4-3-5-11-9-16-12-6-1-2-7-13(12)17-14(10)11/h1-7,9H
InChIKeyNUCVRTCVITYPEE-UHFFFAOYSA-N
MW220.23 g/mol
LogP3.41
Rot. Bonds

About benzo[b][1,4]benzoxazepine-10-carbonitrile

benzo[b][1,4]benzoxazepine-10-carbonitrile (PubChem CID 18690881) has the molecular formula C14H8N2O and a molecular weight of 220.23 g/mol. Its IUPAC name is benzo[b][1,4]benzoxazepine-10-carbonitrile.

Molecular Properties

Compound Namebenzo[b][1,4]benzoxazepine-10-carbonitrile
PubChem CID18690881
Molecular FormulaC14H8N2O
Molecular Weight220.23 g/mol
Exact Mass220.06
IUPAC Namebenzo[b][1,4]benzoxazepine-10-carbonitrile
SMILESN#Cc1cccc2c1Oc1ccccc1N=C2
InChIInChI=1S/C14H8N2O/c15-8-10-4-3-5-11-9-16-12-6-1-2-7-13(12)17-14(10)11/h1-7,9H
InChIKeyNUCVRTCVITYPEE-UHFFFAOYSA-N
XLogP3.41
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1,4]benzoxazepine-10-carbonitrile?
The IUPAC name of benzo[b][1,4]benzoxazepine-10-carbonitrile (CID 18690881) is benzo[b][1,4]benzoxazepine-10-carbonitrile.
What is the SMILES notation for benzo[b][1,4]benzoxazepine-10-carbonitrile?
The canonical SMILES for benzo[b][1,4]benzoxazepine-10-carbonitrile is N#Cc1cccc2c1Oc1ccccc1N=C2.
What is the InChIKey of benzo[b][1,4]benzoxazepine-10-carbonitrile?
The InChIKey is NUCVRTCVITYPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O/c15-8-10-4-3-5-11-9-16-12-6-1-2-7-13(12)17-14(10)11/h1-7,9H.
What are the key properties of benzo[b][1,4]benzoxazepine-10-carbonitrile?
benzo[b][1,4]benzoxazepine-10-carbonitrile has a molecular weight of 220.23 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1,4]benzoxazepine-10-carbonitrile is sourced from PubChem (CID 18690881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).