methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate

C13H14N2O3 — CID 84632202

IUPACmethyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OC(C#N)C(C)N2C
InChIInChI=1S/C13H14N2O3/c1-8-11(7-14)18-12-9(13(16)17-3)5-4-6-10(12)15(8)2/h4-6,8,11H,1-3H3
InChIKeyQPEGHZNJPXDBPO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.58
Rot. Bonds1

About methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate

methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate (PubChem CID 84632202) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
PubChem CID84632202
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OC(C#N)C(C)N2C
InChIInChI=1S/C13H14N2O3/c1-8-11(7-14)18-12-9(13(16)17-3)5-4-6-10(12)15(8)2/h4-6,8,11H,1-3H3
InChIKeyQPEGHZNJPXDBPO-UHFFFAOYSA-N
XLogP1.58
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate (CID 84632202) is methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate is COC(=O)c1cccc2c1OC(C#N)C(C)N2C.
What is the InChIKey of methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
The InChIKey is QPEGHZNJPXDBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-11(7-14)18-12-9(13(16)17-3)5-4-6-10(12)15(8)2/h4-6,8,11H,1-3H3.
What are the key properties of methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate?
methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 84632202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).