4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile

C12H14N2O — CID 84619887

IUPAC4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
SMILESCc1cc(C)c2c(c1)N(C)C(C#N)CO2
InChIInChI=1S/C12H14N2O/c1-8-4-9(2)12-11(5-8)14(3)10(6-13)7-15-12/h4-5,10H,7H2,1-3H3
InChIKeyPWOYDKVWWXHYBN-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.02
Rot. Bonds

About 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile

4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile (PubChem CID 84619887) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile.

Molecular Properties

Compound Name4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
PubChem CID84619887
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
SMILESCc1cc(C)c2c(c1)N(C)C(C#N)CO2
InChIInChI=1S/C12H14N2O/c1-8-4-9(2)12-11(5-8)14(3)10(6-13)7-15-12/h4-5,10H,7H2,1-3H3
InChIKeyPWOYDKVWWXHYBN-UHFFFAOYSA-N
XLogP2.02
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
CID 84619055
4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile
CID 84624570
6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
CID 84619871
4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile
CID 117009469
(2S)-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazole-4,5-dicarbonitrile
CID 122433485
3,4,6,8-tetramethyl-2,3-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84629511
N,5,7-trimethyl-2,3-dihydro-1-benzofuran-3-amine
CID 43512547
2,2,6,8-tetramethyl-3,4-dihydrochromene-4-carbonitrile
CID 82078660
2,5,7,9-tetramethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82230891
(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 122428932
3-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82229951
2-[3-methyl-2-oxo-4-(2,4,6-trimethylphenyl)imidazolidin-1-yl]acetonitrile
CID 116982461

Frequently Asked Questions

What is the IUPAC name of 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile?
The IUPAC name of 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile (CID 84619887) is 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile.
What is the SMILES notation for 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile?
The canonical SMILES for 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile is Cc1cc(C)c2c(c1)N(C)C(C#N)CO2.
What is the InChIKey of 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile?
The InChIKey is PWOYDKVWWXHYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-4-9(2)12-11(5-8)14(3)10(6-13)7-15-12/h4-5,10H,7H2,1-3H3.
What are the key properties of 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile?
4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trimethyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile is sourced from PubChem (CID 84619887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).