2,1-benzoxazepine

C9H7NO — CID 86223317

IUPAC2,1-benzoxazepine
SMILESC1=CON=c2ccccc2=C1
InChIInChI=1S/C9H7NO/c1-2-6-9-8(4-1)5-3-7-11-10-9/h1-7H
InChIKeyLYIMGNBKXPRWHN-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.55
Rot. Bonds

About 2,1-benzoxazepine

2,1-benzoxazepine (PubChem CID 86223317) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 2,1-benzoxazepine.

Molecular Properties

Compound Name2,1-benzoxazepine
PubChem CID86223317
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name2,1-benzoxazepine
SMILESC1=CON=c2ccccc2=C1
InChIInChI=1S/C9H7NO/c1-2-6-9-8(4-1)5-3-7-11-10-9/h1-7H
InChIKeyLYIMGNBKXPRWHN-UHFFFAOYSA-N
XLogP0.55
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dibenzoxazepine
CID 3080684
Carbonyl-(methoxyimino)benzene
CID 86164698
8-Chlorobenzo[d][2,3]benzoxazepine
CID 19697506
2,3-Benzoxazepine
CID 21533331
N-ethoxycyclohexa-2,4-dien-1-imine
CID 53763905
(1Z)-9,10-dioxa-8-azatricyclo[12.4.0.02,7]octadeca-1,3,5,7,11,13,15,17-octaene
CID 54000776
5-Oxidobenzo[d][2,1]benzoxazepin-5-ium
CID 88412993
(Z)-N-methoxy-6-methylidenecyclohexa-2,4-dien-1-imine
CID 89126520
(E)-1-cyclohexa-1,5-dien-1-yl-N-methoxyethanimine
CID 89331310
3-Methyl-3,4-dihydro-2,1-benzoxazepine
CID 123333944
(E)-1-cyclohexa-1,5-dien-1-yl-N-ethoxyethanimine;ethane
CID 141889394
ethane;(3E)-3-ethenyl-N-(2-methylprop-2-enoxy)hexa-3,5-dien-2-imine
CID 141954126

Frequently Asked Questions

What is the IUPAC name of 2,1-benzoxazepine?
The IUPAC name of 2,1-benzoxazepine (CID 86223317) is 2,1-benzoxazepine.
What is the SMILES notation for 2,1-benzoxazepine?
The canonical SMILES for 2,1-benzoxazepine is C1=CON=c2ccccc2=C1.
What is the InChIKey of 2,1-benzoxazepine?
The InChIKey is LYIMGNBKXPRWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c1-2-6-9-8(4-1)5-3-7-11-10-9/h1-7H.
What are the key properties of 2,1-benzoxazepine?
2,1-benzoxazepine has a molecular weight of 145.16 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzoxazepine is sourced from PubChem (CID 86223317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).