methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

C12H15NO4 — CID 57332140

IUPACmethyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCCOC1CNc2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C12H15NO4/c1-3-16-11-7-13-9-6-8(12(14)15-2)4-5-10(9)17-11/h4-6,11,13H,3,7H2,1-2H3
InChIKeyHXOAVZDDNRIAKB-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.64
Rot. Bonds3

About methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate

methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (PubChem CID 57332140) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
PubChem CID57332140
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCCOC1CNc2cc(C(=O)OC)ccc2O1
InChIInChI=1S/C12H15NO4/c1-3-16-11-7-13-9-6-8(12(14)15-2)4-5-10(9)17-11/h4-6,11,13H,3,7H2,1-2H3
InChIKeyHXOAVZDDNRIAKB-UHFFFAOYSA-N
XLogP1.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
CID 82354854
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84628338
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100069
methyl 2-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84634284
methyl 3-undecyl-2,3-dihydro-1H-indole-6-carboxylate
CID 12799984
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 59367933
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
2-[[2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]amino]acetic acid
CID 82261894

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (CID 57332140) is methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is CCOC1CNc2cc(C(=O)OC)ccc2O1.
What is the InChIKey of methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The InChIKey is HXOAVZDDNRIAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-16-11-7-13-9-6-8(12(14)15-2)4-5-10(9)17-11/h4-6,11,13H,3,7H2,1-2H3.
What are the key properties of methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 57332140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).