1,2-benzoxazepin-2-ium

C9H8NO+ — CID 173001154

IUPAC1,2-benzoxazepin-2-ium
SMILESC1=Cc2ccccc2O[NH+]=C1
InChIInChI=1S/C9H7NO/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7H/p+1
InChIKeyZCXLTWVZYXBHJS-UHFFFAOYSA-O
MW146.17 g/mol
LogP0.16
Rot. Bonds

About 1,2-benzoxazepin-2-ium

1,2-benzoxazepin-2-ium (PubChem CID 173001154) has the molecular formula C9H8NO+ and a molecular weight of 146.17 g/mol. Its IUPAC name is 1,2-benzoxazepin-2-ium.

Molecular Properties

Compound Name1,2-benzoxazepin-2-ium
PubChem CID173001154
Molecular FormulaC9H8NO+
Molecular Weight146.17 g/mol
Exact Mass146.06
IUPAC Name1,2-benzoxazepin-2-ium
SMILESC1=Cc2ccccc2O[NH+]=C1
InChIInChI=1S/C9H7NO/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7H/p+1
InChIKeyZCXLTWVZYXBHJS-UHFFFAOYSA-O
XLogP0.16
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-propan-2-ylidene-1-benzoxocine
CID 54076024
1-benzoxepine;ethane
CID 142155637
2-oxa-11-azatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,9,12,14,16-octaene
CID 175794563
(5Z,7Z,9Z,11Z,13Z)-2-oxa-3,4-diazabicyclo[13.4.0]nonadeca-1(19),3,5,7,9,11,13,15,17-nonaene
CID 87672269
1,2-benzoxazepine;but-2-enedioic acid
CID 70619135
2,3-dioxa-4,5,6-triazabicyclo[15.4.0]henicosa-1(21),5,7,9,11,13,15,17,19-nonaene-8-carbonitrile
CID 154095352
(5Z,7Z,9Z,11Z,13Z,19Z,21Z,23Z)-2,3-dioxa-4,5,6,7-tetrazabicyclo[23.4.0]nonacosa-1(29),5,7,9,11,13,15,17,19,21,23,25,27-tridecaene
CID 173008582
2H-chromene-2-thiol
CID 154323304
2H-chromene;gold
CID 87399777
2H-chromene-2-carbonitrile;hydrate
CID 175108536
2H-chromene;manganese;titanium
CID 174506783
2H-chromene;methane;molybdenum;vanadium
CID 173308227

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazepin-2-ium?
The IUPAC name of 1,2-benzoxazepin-2-ium (CID 173001154) is 1,2-benzoxazepin-2-ium.
What is the SMILES notation for 1,2-benzoxazepin-2-ium?
The canonical SMILES for 1,2-benzoxazepin-2-ium is C1=Cc2ccccc2O[NH+]=C1.
What is the InChIKey of 1,2-benzoxazepin-2-ium?
The InChIKey is ZCXLTWVZYXBHJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7NO/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7H/p+1.
What are the key properties of 1,2-benzoxazepin-2-ium?
1,2-benzoxazepin-2-ium has a molecular weight of 146.17 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazepin-2-ium is sourced from PubChem (CID 173001154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).