2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile

C12H14N2O — CID 84619869

IUPAC2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile
SMILESCc1ccc2c(c1)NC(C)C(CC#N)O2
InChIInChI=1S/C12H14N2O/c1-8-3-4-12-10(7-8)14-9(2)11(15-12)5-6-13/h3-4,7,9,11,14H,5H2,1-2H3
InChIKeyNAZMPSCKCHOLSQ-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.47
Rot. Bonds1

About 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile

2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile (PubChem CID 84619869) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile
PubChem CID84619869
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile
SMILESCc1ccc2c(c1)NC(C)C(CC#N)O2
InChIInChI=1S/C12H14N2O/c1-8-3-4-12-10(7-8)14-9(2)11(15-12)5-6-13/h3-4,7,9,11,14H,5H2,1-2H3
InChIKeyNAZMPSCKCHOLSQ-UHFFFAOYSA-N
XLogP2.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanol
CID 84620897
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carbonitrile
CID 84619986
3-(6-amino-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2,2-dimethylpropanenitrile
CID 118191920
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 84619169
1-(6-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-methylmethanamine
CID 84621363
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 84619990
2-(6-ethyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanamine
CID 84623698
2-(3-methyl-6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanamine
CID 84627917
2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84639220
2,2,8-trimethyl-1,3,4,4a,10,10a-hexahydrophenoxazine
CID 115825597
3,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 84620392
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 84628313

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile?
The IUPAC name of 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile (CID 84619869) is 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile?
The canonical SMILES for 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile is Cc1ccc2c(c1)NC(C)C(CC#N)O2.
What is the InChIKey of 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile?
The InChIKey is NAZMPSCKCHOLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-3-4-12-10(7-8)14-9(2)11(15-12)5-6-13/h3-4,7,9,11,14H,5H2,1-2H3.
What are the key properties of 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile?
2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetonitrile is sourced from PubChem (CID 84619869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).