3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile

C12H15N3O — CID 141109307

IUPAC3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile
SMILESCc1[nH]c(=O)nc2c1CCCC2CCC#N
InChIInChI=1S/C12H15N3O/c1-8-10-6-2-4-9(5-3-7-13)11(10)15-12(16)14-8/h9H,2-6H2,1H3,(H,14,15,16)
InChIKeyXJEYPOMKXOTLTR-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.80
Rot. Bonds2

About 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile

3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile (PubChem CID 141109307) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile
PubChem CID141109307
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile
SMILESCc1[nH]c(=O)nc2c1CCCC2CCC#N
InChIInChI=1S/C12H15N3O/c1-8-10-6-2-4-9(5-3-7-13)11(10)15-12(16)14-8/h9H,2-6H2,1H3,(H,14,15,16)
InChIKeyXJEYPOMKXOTLTR-UHFFFAOYSA-N
XLogP1.80
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile?
The IUPAC name of 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile (CID 141109307) is 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile.
What is the SMILES notation for 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile?
The canonical SMILES for 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile is Cc1[nH]c(=O)nc2c1CCCC2CCC#N.
What is the InChIKey of 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile?
The InChIKey is XJEYPOMKXOTLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8-10-6-2-4-9(5-3-7-13)11(10)15-12(16)14-8/h9H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile?
3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile has a molecular weight of 217.27 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-oxo-5,6,7,8-tetrahydro-3H-quinazolin-8-yl)propanenitrile is sourced from PubChem (CID 141109307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).