1,4-benzoxazepin-4-ium

C9H8NO+ — CID 173184889

IUPAC1,4-benzoxazepin-4-ium
SMILESC1=COc2ccccc2C=[NH+]1
InChIInChI=1S/C9H7NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7H/p+1
InChIKeyUWXIKAZQXAYFPT-UHFFFAOYSA-O
MW146.17 g/mol
LogP0.05
Rot. Bonds

About 1,4-benzoxazepin-4-ium

1,4-benzoxazepin-4-ium (PubChem CID 173184889) has the molecular formula C9H8NO+ and a molecular weight of 146.17 g/mol. Its IUPAC name is 1,4-benzoxazepin-4-ium.

Molecular Properties

Compound Name1,4-benzoxazepin-4-ium
PubChem CID173184889
Molecular FormulaC9H8NO+
Molecular Weight146.17 g/mol
Exact Mass146.06
IUPAC Name1,4-benzoxazepin-4-ium
SMILESC1=COc2ccccc2C=[NH+]1
InChIInChI=1S/C9H7NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7H/p+1
InChIKeyUWXIKAZQXAYFPT-UHFFFAOYSA-O
XLogP0.05
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 ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-benzodioxine
CID 158348476
1-benzoxepine;ethane
CID 142155637
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),3,6,9,11,13,16,19,22,24-decaene
CID 57186040
(3Z,5Z,9Z,11Z,17Z)-2-oxa-7,13,15-triazabicyclo[17.4.0]tricosa-1(23),3,5,7,9,11,13,15,17,19,21-undecaene
CID 145289016
CID 173197830
CID 173197830
4H-chromene;manganese
CID 67107670
5H-1,4,7-benzodioxazonine
CID 57009644
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993
barium(2+);4H-chromene;oxygen(2-)
CID 87914530
4H-chromene;methane;nickel
CID 89189143
1,2-benzoxazepin-2-ium
CID 173001154
4H-1,4-benzoxazepine-5-thione
CID 14712343

Frequently Asked Questions

What is the IUPAC name of 1,4-benzoxazepin-4-ium?
The IUPAC name of 1,4-benzoxazepin-4-ium (CID 173184889) is 1,4-benzoxazepin-4-ium.
What is the SMILES notation for 1,4-benzoxazepin-4-ium?
The canonical SMILES for 1,4-benzoxazepin-4-ium is C1=COc2ccccc2C=[NH+]1.
What is the InChIKey of 1,4-benzoxazepin-4-ium?
The InChIKey is UWXIKAZQXAYFPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7NO/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7H/p+1.
What are the key properties of 1,4-benzoxazepin-4-ium?
1,4-benzoxazepin-4-ium has a molecular weight of 146.17 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzoxazepin-4-ium is sourced from PubChem (CID 173184889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).