6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile

C12H14N2O — CID 84619871

IUPAC6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
SMILESCCc1ccc2c(c1)N(C)C(C#N)CO2
InChIInChI=1S/C12H14N2O/c1-3-9-4-5-12-11(6-9)14(2)10(7-13)8-15-12/h4-6,10H,3,8H2,1-2H3
InChIKeyFQZRXXLJEJHMRP-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.97
Rot. Bonds1

About 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile

6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile (PubChem CID 84619871) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile.

Molecular Properties

Compound Name6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
PubChem CID84619871
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
SMILESCCc1ccc2c(c1)N(C)C(C#N)CO2
InChIInChI=1S/C12H14N2O/c1-3-9-4-5-12-11(6-9)14(2)10(7-13)8-15-12/h4-6,10H,3,8H2,1-2H3
InChIKeyFQZRXXLJEJHMRP-UHFFFAOYSA-N
XLogP1.97
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile?
The IUPAC name of 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile (CID 84619871) is 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile.
What is the SMILES notation for 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile?
The canonical SMILES for 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile is CCc1ccc2c(c1)N(C)C(C#N)CO2.
What is the InChIKey of 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile?
The InChIKey is FQZRXXLJEJHMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-9-4-5-12-11(6-9)14(2)10(7-13)8-15-12/h4-6,10H,3,8H2,1-2H3.
What are the key properties of 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile?
6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile is sourced from PubChem (CID 84619871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).