methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate

C11H13NO3 — CID 67374009

IUPACmethyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCC(C)N2
InChIInChI=1S/C11H13NO3/c1-7-6-15-10-8(11(13)14-2)4-3-5-9(10)12-7/h3-5,7,12H,6H2,1-2H3
InChIKeyTXSLKCYGVYKBIX-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.67
Rot. Bonds1

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

methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate (PubChem CID 67374009) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
PubChem CID67374009
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1cccc2c1OCC(C)N2
InChIInChI=1S/C11H13NO3/c1-7-6-15-10-8(11(13)14-2)4-3-5-9(10)12-7/h3-5,7,12H,6H2,1-2H3
InChIKeyTXSLKCYGVYKBIX-UHFFFAOYSA-N
XLogP1.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate (CID 67374009) is methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate is COC(=O)c1cccc2c1OCC(C)N2.
What is the InChIKey of methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
The InChIKey is TXSLKCYGVYKBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7-6-15-10-8(11(13)14-2)4-3-5-9(10)12-7/h3-5,7,12H,6H2,1-2H3.
What are the key properties of methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate?
methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 67374009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).