1,4-benzodiazepin-8-one

C9H6N2O — CID 154444669

IUPAC1,4-benzodiazepin-8-one
SMILESO=c1ccc2cnccnc-2c1
InChIInChI=1S/C9H6N2O/c12-8-2-1-7-6-10-3-4-11-9(7)5-8/h1-6H
InChIKeyLVWUPEUAJYNZGD-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.94
Rot. Bonds

About 1,4-benzodiazepin-8-one

1,4-benzodiazepin-8-one (PubChem CID 154444669) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 1,4-benzodiazepin-8-one.

Molecular Properties

Compound Name1,4-benzodiazepin-8-one
PubChem CID154444669
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name1,4-benzodiazepin-8-one
SMILESO=c1ccc2cnccnc-2c1
InChIInChI=1S/C9H6N2O/c12-8-2-1-7-6-10-3-4-11-9(7)5-8/h1-6H
InChIKeyLVWUPEUAJYNZGD-UHFFFAOYSA-N
XLogP0.94
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-benzodiazepin-8-one?
The IUPAC name of 1,4-benzodiazepin-8-one (CID 154444669) is 1,4-benzodiazepin-8-one.
What is the SMILES notation for 1,4-benzodiazepin-8-one?
The canonical SMILES for 1,4-benzodiazepin-8-one is O=c1ccc2cnccnc-2c1.
What is the InChIKey of 1,4-benzodiazepin-8-one?
The InChIKey is LVWUPEUAJYNZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c12-8-2-1-7-6-10-3-4-11-9(7)5-8/h1-6H.
What are the key properties of 1,4-benzodiazepin-8-one?
1,4-benzodiazepin-8-one has a molecular weight of 158.16 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodiazepin-8-one is sourced from PubChem (CID 154444669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).