3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile

C12H14N2O — CID 20537851

IUPAC3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile
SMILESCC1COc2ccccc2N1CCC#N
InChIInChI=1S/C12H14N2O/c1-10-9-15-12-6-3-2-5-11(12)14(10)8-4-7-13/h2-3,5-6,10H,4,8-9H2,1H3
InChIKeyBBSQNJCXSDNHIW-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.19
Rot. Bonds2

About 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile

3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile (PubChem CID 20537851) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile
PubChem CID20537851
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile
SMILESCC1COc2ccccc2N1CCC#N
InChIInChI=1S/C12H14N2O/c1-10-9-15-12-6-3-2-5-11(12)14(10)8-4-7-13/h2-3,5-6,10H,4,8-9H2,1H3
InChIKeyBBSQNJCXSDNHIW-UHFFFAOYSA-N
XLogP2.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile?
The IUPAC name of 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile (CID 20537851) is 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile.
What is the SMILES notation for 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile?
The canonical SMILES for 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile is CC1COc2ccccc2N1CCC#N.
What is the InChIKey of 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile?
The InChIKey is BBSQNJCXSDNHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-10-9-15-12-6-3-2-5-11(12)14(10)8-4-7-13/h2-3,5-6,10H,4,8-9H2,1H3.
What are the key properties of 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile?
3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile has a molecular weight of 202.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanenitrile is sourced from PubChem (CID 20537851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).