1-(1,4-benzodiazepin-4-yl)ethanone

C11H10N2O — CID 66671349

IUPAC1-(1,4-benzodiazepin-4-yl)ethanone
SMILESCC(=O)N1C=CN=c2ccccc2=C1
InChIInChI=1S/C11H10N2O/c1-9(14)13-7-6-12-11-5-3-2-4-10(11)8-13/h2-8H,1H3
InChIKeyUBUYHWYEHFQJGU-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.38
Rot. Bonds

About 1-(1,4-benzodiazepin-4-yl)ethanone

1-(1,4-benzodiazepin-4-yl)ethanone (PubChem CID 66671349) has the molecular formula C11H10N2O and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(1,4-benzodiazepin-4-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-benzodiazepin-4-yl)ethanone
PubChem CID66671349
Molecular FormulaC11H10N2O
Molecular Weight186.21 g/mol
Exact Mass186.08
IUPAC Name1-(1,4-benzodiazepin-4-yl)ethanone
SMILESCC(=O)N1C=CN=c2ccccc2=C1
InChIInChI=1S/C11H10N2O/c1-9(14)13-7-6-12-11-5-3-2-4-10(11)8-13/h2-8H,1H3
InChIKeyUBUYHWYEHFQJGU-UHFFFAOYSA-N
XLogP0.38
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-benzodiazepin-4-yl)ethanone?
The IUPAC name of 1-(1,4-benzodiazepin-4-yl)ethanone (CID 66671349) is 1-(1,4-benzodiazepin-4-yl)ethanone.
What is the SMILES notation for 1-(1,4-benzodiazepin-4-yl)ethanone?
The canonical SMILES for 1-(1,4-benzodiazepin-4-yl)ethanone is CC(=O)N1C=CN=c2ccccc2=C1.
What is the InChIKey of 1-(1,4-benzodiazepin-4-yl)ethanone?
The InChIKey is UBUYHWYEHFQJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O/c1-9(14)13-7-6-12-11-5-3-2-4-10(11)8-13/h2-8H,1H3.
What are the key properties of 1-(1,4-benzodiazepin-4-yl)ethanone?
1-(1,4-benzodiazepin-4-yl)ethanone has a molecular weight of 186.21 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-benzodiazepin-4-yl)ethanone is sourced from PubChem (CID 66671349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).