methyl 1,4-benzodioxine-5-carboxylate

C10H8O4 — CID 15380893

IUPACmethyl 1,4-benzodioxine-5-carboxylate
SMILESCOC(=O)c1cccc2c1OC=CO2
InChIInChI=1S/C10H8O4/c1-12-10(11)7-3-2-4-8-9(7)14-6-5-13-8/h2-6H,1H3
InChIKeyJXAVBMJJVLXKCZ-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.72
Rot. Bonds1

About methyl 1,4-benzodioxine-5-carboxylate

methyl 1,4-benzodioxine-5-carboxylate (PubChem CID 15380893) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is methyl 1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-benzodioxine-5-carboxylate
PubChem CID15380893
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Namemethyl 1,4-benzodioxine-5-carboxylate
SMILESCOC(=O)c1cccc2c1OC=CO2
InChIInChI=1S/C10H8O4/c1-12-10(11)7-3-2-4-8-9(7)14-6-5-13-8/h2-6H,1H3
InChIKeyJXAVBMJJVLXKCZ-UHFFFAOYSA-N
XLogP1.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2H-1,5-benzodioxepine-6-carboxylate
CID 142276664
3-(1,4-benzodioxin-5-yl)pent-2-enoic acid
CID 57196993
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl (3S)-3-amino-2,3-dihydro-1-benzofuran-4-carboxylate
CID 130722266
methyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 130045390
methyl 2,2-dimethyl-1,3-benzodioxole-4-carboxylate;morpholine
CID 70536999
methyl 2-phosphanylbenzoate
CID 156736008
methyl 2-[5-(4-hydroxyoxan-4-yl)-3-pyridinyl]-1,4-benzodioxine-5-carboxylate
CID 121282567
methyl (2S,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905953
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-benzodioxine-5-carboxylate?
The IUPAC name of methyl 1,4-benzodioxine-5-carboxylate (CID 15380893) is methyl 1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for methyl 1,4-benzodioxine-5-carboxylate?
The canonical SMILES for methyl 1,4-benzodioxine-5-carboxylate is COC(=O)c1cccc2c1OC=CO2.
What is the InChIKey of methyl 1,4-benzodioxine-5-carboxylate?
The InChIKey is JXAVBMJJVLXKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4/c1-12-10(11)7-3-2-4-8-9(7)14-6-5-13-8/h2-6H,1H3.
What are the key properties of methyl 1,4-benzodioxine-5-carboxylate?
methyl 1,4-benzodioxine-5-carboxylate has a molecular weight of 192.17 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 15380893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).