3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one

C8H14N2O — CID 58345384

IUPAC3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one
SMILESCC(C)N1CNC=CCC1=O
InChIInChI=1S/C8H14N2O/c1-7(2)10-6-9-5-3-4-8(10)11/h3,5,7,9H,4,6H2,1-2H3
InChIKeyPBSPYCMPVZMODC-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.69
Rot. Bonds1

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

3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one (PubChem CID 58345384) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one.

Molecular Properties

Compound Name3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one
PubChem CID58345384
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one
SMILESCC(C)N1CNC=CCC1=O
InChIInChI=1S/C8H14N2O/c1-7(2)10-6-9-5-3-4-8(10)11/h3,5,7,9H,4,6H2,1-2H3
InChIKeyPBSPYCMPVZMODC-UHFFFAOYSA-N
XLogP0.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one?
The IUPAC name of 3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one (CID 58345384) is 3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one.
What is the SMILES notation for 3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one?
The canonical SMILES for 3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one is CC(C)N1CNC=CCC1=O.
What is the InChIKey of 3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one?
The InChIKey is PBSPYCMPVZMODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-7(2)10-6-9-5-3-4-8(10)11/h3,5,7,9H,4,6H2,1-2H3.
What are the key properties of 3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one?
3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one has a molecular weight of 154.21 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2,5-dihydro-1H-1,3-diazepin-4-one is sourced from PubChem (CID 58345384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).