1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one

C9H10N2O — CID 91137300

IUPAC1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one
SMILESO=C1N=CCC2C=CC=CC2N1
InChIInChI=1S/C9H10N2O/c12-9-10-6-5-7-3-1-2-4-8(7)11-9/h1-4,6-8H,5H2,(H,11,12)
InChIKeyMKLMNDJMCNEPPV-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.28
Rot. Bonds

About 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one

1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one (PubChem CID 91137300) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one
PubChem CID91137300
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one
SMILESO=C1N=CCC2C=CC=CC2N1
InChIInChI=1S/C9H10N2O/c12-9-10-6-5-7-3-1-2-4-8(7)11-9/h1-4,6-8H,5H2,(H,11,12)
InChIKeyMKLMNDJMCNEPPV-UHFFFAOYSA-N
XLogP1.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one?
The IUPAC name of 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one (CID 91137300) is 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one is O=C1N=CCC2C=CC=CC2N1.
What is the InChIKey of 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one?
The InChIKey is MKLMNDJMCNEPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c12-9-10-6-5-7-3-1-2-4-8(7)11-9/h1-4,6-8H,5H2,(H,11,12).
What are the key properties of 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one?
1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one has a molecular weight of 162.19 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5a,9a-tetrahydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 91137300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).