1,3,4-benzotriazepin-2-one

C8H5N3O — CID 69071477

IUPAC1,3,4-benzotriazepin-2-one
SMILESO=c1nncc2ccccc2n1
InChIInChI=1S/C8H5N3O/c12-8-10-7-4-2-1-3-6(7)5-9-11-8/h1-5H
InChIKeySLYNKDGXBBHPOB-UHFFFAOYSA-N
MW159.15 g/mol
LogP0.38
Rot. Bonds

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

1,3,4-benzotriazepin-2-one (PubChem CID 69071477) has the molecular formula C8H5N3O and a molecular weight of 159.15 g/mol. Its IUPAC name is 1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1,3,4-benzotriazepin-2-one
PubChem CID69071477
Molecular FormulaC8H5N3O
Molecular Weight159.15 g/mol
Exact Mass159.04
IUPAC Name1,3,4-benzotriazepin-2-one
SMILESO=c1nncc2ccccc2n1
InChIInChI=1S/C8H5N3O/c12-8-10-7-4-2-1-3-6(7)5-9-11-8/h1-5H
InChIKeySLYNKDGXBBHPOB-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

2H-1,4-Benzodiazepin-2-one
CID 21864639
3-Fluoro-1,4-benzodiazepin-2-one
CID 56978916
1,3,4-Benzotriazepine-2-thione
CID 20305689
1,3-Benzodiazepin-2-one
CID 22227760
Pyrimido[5,4-b]azepin-2-one
CID 67505366
2,5-Diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene
CID 129201413
Cyclohepta[d]pyrimidin-2-one
CID 171853942

Frequently Asked Questions

What is the IUPAC name of 1,3,4-benzotriazepin-2-one?
The IUPAC name of 1,3,4-benzotriazepin-2-one (CID 69071477) is 1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1,3,4-benzotriazepin-2-one is O=c1nncc2ccccc2n1.
What is the InChIKey of 1,3,4-benzotriazepin-2-one?
The InChIKey is SLYNKDGXBBHPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O/c12-8-10-7-4-2-1-3-6(7)5-9-11-8/h1-5H.
What are the key properties of 1,3,4-benzotriazepin-2-one?
1,3,4-benzotriazepin-2-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 1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69071477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).