4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one

C12H14N2O — CID 22288234

IUPAC4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)C1=Nc2ccccc2NC(=O)C1
InChIInChI=1S/C12H14N2O/c1-8(2)11-7-12(15)14-10-6-4-3-5-9(10)13-11/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyJTABZYWJQWVCAO-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.76
Rot. Bonds1

About 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one

4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22288234) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22288234
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCC(C)C1=Nc2ccccc2NC(=O)C1
InChIInChI=1S/C12H14N2O/c1-8(2)11-7-12(15)14-10-6-4-3-5-9(10)13-11/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyJTABZYWJQWVCAO-UHFFFAOYSA-N
XLogP2.76
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22288234) is 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one is CC(C)C1=Nc2ccccc2NC(=O)C1.
What is the InChIKey of 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is JTABZYWJQWVCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8(2)11-7-12(15)14-10-6-4-3-5-9(10)13-11/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 202.26 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22288234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).