2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile

C11H12N2O — CID 10535622

IUPAC2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile
SMILESCC1(C)CNc2cc(C#N)ccc2O1
InChIInChI=1S/C11H12N2O/c1-11(2)7-13-9-5-8(6-12)3-4-10(9)14-11/h3-5,13H,7H2,1-2H3
InChIKeyDIJIMOVRKFEFGE-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.14
Rot. Bonds

About 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile

2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile (PubChem CID 10535622) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile
PubChem CID10535622
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile
SMILESCC1(C)CNc2cc(C#N)ccc2O1
InChIInChI=1S/C11H12N2O/c1-11(2)7-13-9-5-8(6-12)3-4-10(9)14-11/h3-5,13H,7H2,1-2H3
InChIKeyDIJIMOVRKFEFGE-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile (CID 10535622) is 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile is CC1(C)CNc2cc(C#N)ccc2O1.
What is the InChIKey of 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile?
The InChIKey is DIJIMOVRKFEFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-11(2)7-13-9-5-8(6-12)3-4-10(9)14-11/h3-5,13H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile?
2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile has a molecular weight of 188.23 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 10535622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).