4-(2-methylphenyl)-1,4-diazepan-5-one

C12H16N2O — CID 45096923

IUPAC4-(2-methylphenyl)-1,4-diazepan-5-one
SMILESCc1ccccc1N1CCNCCC1=O
InChIInChI=1S/C12H16N2O/c1-10-4-2-3-5-11(10)14-9-8-13-7-6-12(14)15/h2-5,13H,6-9H2,1H3
InChIKeyDOXKYFUNTSXLAO-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.32
Rot. Bonds1

About 4-(2-methylphenyl)-1,4-diazepan-5-one

4-(2-methylphenyl)-1,4-diazepan-5-one (PubChem CID 45096923) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(2-methylphenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-methylphenyl)-1,4-diazepan-5-one
PubChem CID45096923
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-(2-methylphenyl)-1,4-diazepan-5-one
SMILESCc1ccccc1N1CCNCCC1=O
InChIInChI=1S/C12H16N2O/c1-10-4-2-3-5-11(10)14-9-8-13-7-6-12(14)15/h2-5,13H,6-9H2,1H3
InChIKeyDOXKYFUNTSXLAO-UHFFFAOYSA-N
XLogP1.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-1,4-diazepan-5-one?
The IUPAC name of 4-(2-methylphenyl)-1,4-diazepan-5-one (CID 45096923) is 4-(2-methylphenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-methylphenyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-methylphenyl)-1,4-diazepan-5-one is Cc1ccccc1N1CCNCCC1=O.
What is the InChIKey of 4-(2-methylphenyl)-1,4-diazepan-5-one?
The InChIKey is DOXKYFUNTSXLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10-4-2-3-5-11(10)14-9-8-13-7-6-12(14)15/h2-5,13H,6-9H2,1H3.
What are the key properties of 4-(2-methylphenyl)-1,4-diazepan-5-one?
4-(2-methylphenyl)-1,4-diazepan-5-one has a molecular weight of 204.27 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 45096923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).