1,4-benzoxazepine-7-carbonitrile

C10H6N2O — CID 158530155

IUPAC1,4-benzoxazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)C=NC=CO2
InChIInChI=1S/C10H6N2O/c11-6-8-1-2-10-9(5-8)7-12-3-4-13-10/h1-5,7H
InChIKeyHNGORSRZASSHSM-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.84
Rot. Bonds

About 1,4-benzoxazepine-7-carbonitrile

1,4-benzoxazepine-7-carbonitrile (PubChem CID 158530155) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 1,4-benzoxazepine-7-carbonitrile.

Molecular Properties

Compound Name1,4-benzoxazepine-7-carbonitrile
PubChem CID158530155
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name1,4-benzoxazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)C=NC=CO2
InChIInChI=1S/C10H6N2O/c11-6-8-1-2-10-9(5-8)7-12-3-4-13-10/h1-5,7H
InChIKeyHNGORSRZASSHSM-UHFFFAOYSA-N
XLogP1.84
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-benzoxazepine-7-carbonitrile?
The IUPAC name of 1,4-benzoxazepine-7-carbonitrile (CID 158530155) is 1,4-benzoxazepine-7-carbonitrile.
What is the SMILES notation for 1,4-benzoxazepine-7-carbonitrile?
The canonical SMILES for 1,4-benzoxazepine-7-carbonitrile is N#Cc1ccc2c(c1)C=NC=CO2.
What is the InChIKey of 1,4-benzoxazepine-7-carbonitrile?
The InChIKey is HNGORSRZASSHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c11-6-8-1-2-10-9(5-8)7-12-3-4-13-10/h1-5,7H.
What are the key properties of 1,4-benzoxazepine-7-carbonitrile?
1,4-benzoxazepine-7-carbonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzoxazepine-7-carbonitrile is sourced from PubChem (CID 158530155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).