1,2,3-benzotriazepin-4-one

C8H5N3O — CID 22499005

IUPAC1,2,3-benzotriazepin-4-one
SMILESO=c1cc2ccccc2nnn1
InChIInChI=1S/C8H5N3O/c12-8-5-6-3-1-2-4-7(6)9-11-10-8/h1-5H
InChIKeyKCTINLBNARJBSX-UHFFFAOYSA-N
MW159.15 g/mol
LogP0.38
Rot. Bonds

About 1,2,3-benzotriazepin-4-one

1,2,3-benzotriazepin-4-one (PubChem CID 22499005) has the molecular formula C8H5N3O and a molecular weight of 159.15 g/mol. Its IUPAC name is 1,2,3-benzotriazepin-4-one.

Molecular Properties

Compound Name1,2,3-benzotriazepin-4-one
PubChem CID22499005
Molecular FormulaC8H5N3O
Molecular Weight159.15 g/mol
Exact Mass159.04
IUPAC Name1,2,3-benzotriazepin-4-one
SMILESO=c1cc2ccccc2nnn1
InChIInChI=1S/C8H5N3O/c12-8-5-6-3-1-2-4-7(6)9-11-10-8/h1-5H
InChIKeyKCTINLBNARJBSX-UHFFFAOYSA-N
XLogP0.38
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzazepin-2-one
CID 20244764
p-Diazobenzamide
CID 54248874
3,4-Difluoro-1-benzazepin-2-one
CID 19706833
3-Fluoro-1-benzazepin-2-one
CID 87395462
1-Benzazepin-2-one;hydrochloride
CID 20244763
Benzo[d][1]benzazepin-6-one
CID 23444272
Benzo[d][1]benzazepin-6-one;hydrochloride
CID 88141507
4-Diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride
CID 141063145
6-Azatricyclo[9.4.0.02,7]pentadeca-1,3,6,8,10,12,14-heptaen-5-one
CID 141410950
Cyclohepta[d]triazin-4-one
CID 143917535
(Z)-4-cyclohexa-1,5-dien-1-yl-4-iminobut-2-enamide;molecular hydrogen
CID 145459185
Cyclohepta[b]pyridin-2-one
CID 160110992

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzotriazepin-4-one?
The IUPAC name of 1,2,3-benzotriazepin-4-one (CID 22499005) is 1,2,3-benzotriazepin-4-one.
What is the SMILES notation for 1,2,3-benzotriazepin-4-one?
The canonical SMILES for 1,2,3-benzotriazepin-4-one is O=c1cc2ccccc2nnn1.
What is the InChIKey of 1,2,3-benzotriazepin-4-one?
The InChIKey is KCTINLBNARJBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O/c12-8-5-6-3-1-2-4-7(6)9-11-10-8/h1-5H.
What are the key properties of 1,2,3-benzotriazepin-4-one?
1,2,3-benzotriazepin-4-one has a molecular weight of 159.15 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzotriazepin-4-one is sourced from PubChem (CID 22499005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).