methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate

C12H13NO4 — CID 126677837

IUPACmethyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)CC(C=O)O2
InChIInChI=1S/C12H13NO4/c1-13-6-9(7-14)17-11-4-3-8(5-10(11)13)12(15)16-2/h3-5,7,9H,6H2,1-2H3
InChIKeyTVTWBVJZEPGXPE-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.87
Rot. Bonds2

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

methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate (PubChem CID 126677837) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
PubChem CID126677837
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)CC(C=O)O2
InChIInChI=1S/C12H13NO4/c1-13-6-9(7-14)17-11-4-3-8(5-10(11)13)12(15)16-2/h3-5,7,9H,6H2,1-2H3
InChIKeyTVTWBVJZEPGXPE-UHFFFAOYSA-N
XLogP0.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 86640307
6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
CID 126646074
methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
CID 19355027
methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466637
2-amino-1-(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340245
methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 21162715
methyl 2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 126645543
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
methyl 2-(2-aminoethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 145271121
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 84634279

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate (CID 126677837) is methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)N(C)CC(C=O)O2.
What is the InChIKey of methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
The InChIKey is TVTWBVJZEPGXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-13-6-9(7-14)17-11-4-3-8(5-10(11)13)12(15)16-2/h3-5,7,9H,6H2,1-2H3.
What are the key properties of methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate?
methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 126677837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).