1,9a-dihydro-1,4-benzodiazepin-2-one

C9H8N2O — CID 70179867

IUPAC1,9a-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1C=NC=C2C=CC=CC2N1
InChIInChI=1S/C9H8N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6,8H,(H,11,12)
InChIKeySXWPWUNXLHSZFU-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.57
Rot. Bonds

About 1,9a-dihydro-1,4-benzodiazepin-2-one

1,9a-dihydro-1,4-benzodiazepin-2-one (PubChem CID 70179867) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 1,9a-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1,9a-dihydro-1,4-benzodiazepin-2-one
PubChem CID70179867
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name1,9a-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1C=NC=C2C=CC=CC2N1
InChIInChI=1S/C9H8N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6,8H,(H,11,12)
InChIKeySXWPWUNXLHSZFU-UHFFFAOYSA-N
XLogP0.57
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1,3,5a,9a-Tetrahydro-1,4-benzodiazepin-2-one
CID 91563130
1,3,7,9a-Tetrahydro-1,4-benzodiazepin-2-one
CID 124018017
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CID 160361254
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CID 170581096
5-(1,2,3,6-Tetrahydropyridin-4-yl)pyrazin-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1,9a-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 1,9a-dihydro-1,4-benzodiazepin-2-one (CID 70179867) is 1,9a-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1,9a-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 1,9a-dihydro-1,4-benzodiazepin-2-one is O=C1C=NC=C2C=CC=CC2N1.
What is the InChIKey of 1,9a-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is SXWPWUNXLHSZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6,8H,(H,11,12).
What are the key properties of 1,9a-dihydro-1,4-benzodiazepin-2-one?
1,9a-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 160.18 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9a-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 70179867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).