3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one

C12H8F2N2O — CID 175206879

IUPAC3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one
SMILESO=c1nc2ccccc2cnc1CC=C(F)F
InChIInChI=1S/C12H8F2N2O/c13-11(14)6-5-10-12(17)16-9-4-2-1-3-8(9)7-15-10/h1-4,6-7H,5H2
InChIKeyFSHMOWPSYIBQIW-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.31
Rot. Bonds2

About 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one

3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one (PubChem CID 175206879) has the molecular formula C12H8F2N2O and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one
PubChem CID175206879
Molecular FormulaC12H8F2N2O
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one
SMILESO=c1nc2ccccc2cnc1CC=C(F)F
InChIInChI=1S/C12H8F2N2O/c13-11(14)6-5-10-12(17)16-9-4-2-1-3-8(9)7-15-10/h1-4,6-7H,5H2
InChIKeyFSHMOWPSYIBQIW-UHFFFAOYSA-N
XLogP2.31
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one?
The IUPAC name of 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one (CID 175206879) is 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one is O=c1nc2ccccc2cnc1CC=C(F)F.
What is the InChIKey of 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one?
The InChIKey is FSHMOWPSYIBQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O/c13-11(14)6-5-10-12(17)16-9-4-2-1-3-8(9)7-15-10/h1-4,6-7H,5H2.
What are the key properties of 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one?
3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one has a molecular weight of 234.21 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoroprop-2-enyl)-1,4-benzodiazepin-2-one is sourced from PubChem (CID 175206879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).