2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile

C12H13N3O — CID 107802145

IUPAC2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile
SMILESCc1cccc(N2CCCNC2=O)c1C#N
InChIInChI=1S/C12H13N3O/c1-9-4-2-5-11(10(9)8-13)15-7-3-6-14-12(15)16/h2,4-5H,3,6-7H2,1H3,(H,14,16)
InChIKeyKBNPXHFFUNRBRN-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.79
Rot. Bonds1

About 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile

2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile (PubChem CID 107802145) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile
PubChem CID107802145
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile
SMILESCc1cccc(N2CCCNC2=O)c1C#N
InChIInChI=1S/C12H13N3O/c1-9-4-2-5-11(10(9)8-13)15-7-3-6-14-12(15)16/h2,4-5H,3,6-7H2,1H3,(H,14,16)
InChIKeyKBNPXHFFUNRBRN-UHFFFAOYSA-N
XLogP1.79
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile?
The IUPAC name of 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile (CID 107802145) is 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile.
What is the SMILES notation for 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile?
The canonical SMILES for 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile is Cc1cccc(N2CCCNC2=O)c1C#N.
What is the InChIKey of 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile?
The InChIKey is KBNPXHFFUNRBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-4-2-5-11(10(9)8-13)15-7-3-6-14-12(15)16/h2,4-5H,3,6-7H2,1H3,(H,14,16).
What are the key properties of 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile?
2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-oxo-1,3-diazinan-1-yl)benzonitrile is sourced from PubChem (CID 107802145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).