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

C12H12N2O2 — CID 54554058

IUPAC4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one
SMILESCC(C)c1c(O)nc2ccccc2nc1=O
InChIInChI=1S/C12H12N2O2/c1-7(2)10-11(15)13-8-5-3-4-6-9(8)14-12(10)16/h3-7,15H,1-2H3
InChIKeyZLYCCEIVSIHSQD-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.82
Rot. Bonds1

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

4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one (PubChem CID 54554058) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one
PubChem CID54554058
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one
SMILESCC(C)c1c(O)nc2ccccc2nc1=O
InChIInChI=1S/C12H12N2O2/c1-7(2)10-11(15)13-8-5-3-4-6-9(8)14-12(10)16/h3-7,15H,1-2H3
InChIKeyZLYCCEIVSIHSQD-UHFFFAOYSA-N
XLogP1.82
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4e)-2-Oxopropylidene-1,5-benzodiazepine-2one
CID 137303725
3-Propan-2-yl-1,5-benzodiazepin-2-one
CID 21472108

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one?
The IUPAC name of 4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one (CID 54554058) is 4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one is CC(C)c1c(O)nc2ccccc2nc1=O.
What is the InChIKey of 4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one?
The InChIKey is ZLYCCEIVSIHSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7(2)10-11(15)13-8-5-3-4-6-9(8)14-12(10)16/h3-7,15H,1-2H3.
What are the key properties of 4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one?
4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one has a molecular weight of 216.24 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-propan-2-yl-1,5-benzodiazepin-2-one is sourced from PubChem (CID 54554058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).