1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one

C9H10N2O — CID 23148202

IUPAC1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CNC=C2C=CC=CC2N1
InChIInChI=1S/C9H10N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-5,8,10H,6H2,(H,11,12)
InChIKeyKOVNJPYNWGALSS-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.08
Rot. Bonds

About 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one

1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 23148202) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID23148202
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one
SMILESO=C1CNC=C2C=CC=CC2N1
InChIInChI=1S/C9H10N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-5,8,10H,6H2,(H,11,12)
InChIKeyKOVNJPYNWGALSS-UHFFFAOYSA-N
XLogP0.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one (CID 23148202) is 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one is O=C1CNC=C2C=CC=CC2N1.
What is the InChIKey of 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is KOVNJPYNWGALSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-5,8,10H,6H2,(H,11,12).
What are the key properties of 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one?
1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 162.19 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,9a-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23148202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).