3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile

C11H12N2O — CID 84618684

IUPAC3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
SMILESCc1cccc2c1NC(C)C(C#N)O2
InChIInChI=1S/C11H12N2O/c1-7-4-3-5-9-11(7)13-8(2)10(6-12)14-9/h3-5,8,10,13H,1-2H3
InChIKeyVAZITSDKTUJYPC-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.08
Rot. Bonds

About 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile

3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile (PubChem CID 84618684) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile.

Molecular Properties

Compound Name3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
PubChem CID84618684
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile
SMILESCc1cccc2c1NC(C)C(C#N)O2
InChIInChI=1S/C11H12N2O/c1-7-4-3-5-9-11(7)13-8(2)10(6-12)14-9/h3-5,8,10,13H,1-2H3
InChIKeyVAZITSDKTUJYPC-UHFFFAOYSA-N
XLogP2.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluorophenyl)-3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 114872220
3,4,5-trimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
CID 84619882
4-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde
CID 174460097
2,3,5-trimethyl-1,2,3,4-tetrahydroquinoxaline
CID 118011663
1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine
CID 115825603
2,3,8-trimethyl-2,3-dihydro-1H-quinolin-4-one
CID 54239079
(2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile
CID 101249405
2-methoxy-8-methyl-6,6a,7,12a-tetrahydro-5H-benzo[c]phenoxazine
CID 114287478
2-(1,3-benzodioxol-5-yl)-5-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 115825623
2,7-dimethyl-3-[(4-methylphenyl)methyl]-2,3-dihydro-1H-indole
CID 155678068
5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 84623658
5-bromo-3-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
CID 84644589

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile?
The IUPAC name of 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile (CID 84618684) is 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile.
What is the SMILES notation for 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile?
The canonical SMILES for 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile is Cc1cccc2c1NC(C)C(C#N)O2.
What is the InChIKey of 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile?
The InChIKey is VAZITSDKTUJYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-7-4-3-5-9-11(7)13-8(2)10(6-12)14-9/h3-5,8,10,13H,1-2H3.
What are the key properties of 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile?
3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile has a molecular weight of 188.23 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile is sourced from PubChem (CID 84618684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).