3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile

C18H15ClN2O — CID 163288493

IUPAC3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile
SMILESCC1(CCC#N)OC(c2ccc(Cl)cc2)=Nc2ccccc21
InChIInChI=1S/C18H15ClN2O/c1-18(11-4-12-20)15-5-2-3-6-16(15)21-17(22-18)13-7-9-14(19)10-8-13/h2-3,5-10H,4,11H2,1H3
InChIKeyGBARDXYEMCYRQB-UHFFFAOYSA-N
MW310.78 g/mol
LogP4.97
Rot. Bonds3

About 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile

3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile (PubChem CID 163288493) has the molecular formula C18H15ClN2O and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile
PubChem CID163288493
Molecular FormulaC18H15ClN2O
Molecular Weight310.78 g/mol
Exact Mass310.09
IUPAC Name3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile
SMILESCC1(CCC#N)OC(c2ccc(Cl)cc2)=Nc2ccccc21
InChIInChI=1S/C18H15ClN2O/c1-18(11-4-12-20)15-5-2-3-6-16(15)21-17(22-18)13-7-9-14(19)10-8-13/h2-3,5-10H,4,11H2,1H3
InChIKeyGBARDXYEMCYRQB-UHFFFAOYSA-N
XLogP4.97
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3,1-benzoxazine
CID 169224673
(4R)-4-(bromomethyl)-4-methyl-2-phenyl-3,1-benzoxazine
CID 102454729
4-(4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one
CID 162415804
2-(4-bromophenyl)-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
CID 154714278
4-methyl-2-(4-methylphenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 122377015
4-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
CID 146166655
4-methyl-2-(4-nitrophenyl)-4-(2,2,2-trifluoroethyl)-3,1-benzoxazine
CID 122377016
4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
CID 102291699
4-[4-(methoxymethyl)-4-methyl-3,1-benzoxazin-2-yl]-N,N-dipropylbenzenesulfonamide
CID 169224672
4-(fluoromethyl)-2,4-dimethyl-3,1-benzoxazine
CID 154714067
2-(2,3-dichloroindol-3-yl)acetonitrile
CID 70378779
4-(2,4-diphenyl-3,1-benzoxazin-4-yl)butan-2-one
CID 162416101

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile?
The IUPAC name of 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile (CID 163288493) is 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile?
The canonical SMILES for 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile is CC1(CCC#N)OC(c2ccc(Cl)cc2)=Nc2ccccc21.
What is the InChIKey of 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile?
The InChIKey is GBARDXYEMCYRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O/c1-18(11-4-12-20)15-5-2-3-6-16(15)21-17(22-18)13-7-9-14(19)10-8-13/h2-3,5-10H,4,11H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile?
3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile has a molecular weight of 310.78 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-4-methyl-3,1-benzoxazin-4-yl]propanenitrile is sourced from PubChem (CID 163288493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).