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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Related Compounds

5-(1,4-benzoxazepin-7-yl)-1H-pyrrole-2-carbonitrile
CID 69248477
benzo[b][1]benzoxepine-3,8-dicarbonitrile
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1H-1,4-benzodiazepine-8-carbonitrile
CID 174464872
benzo[c][1]benzoxepine-2-carbonitrile
CID 23316439
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
azane;benzene-1,4-dicarbonitrile
CID 174336566
7,8-dimethyldibenzo-p-dioxin-2-carbonitrile
CID 101091913
2-fluoro-1,3-benzodioxole-5-carbonitrile
CID 150465599
1H-2,3-benzothiazine-6-carbonitrile
CID 170363466
2,2-bis(hydroxymethyl)chromene-6-carbonitrile
CID 119087639
(1aS,7bS)-1a,7b-dimethyl-2H-oxireno[2,3-c]chromene-6-carbonitrile
CID 101097261
1,3-benzoxathiole-5-carbonitrile
CID 117276190

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).