methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate

C14H10FNO5 — CID 18629122

IUPACmethyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C14H10FNO5/c1-18-14(17)9-3-5-12(16-13(9)15)21-8-2-4-10-11(6-8)20-7-19-10/h2-6H,7H2,1H3
InChIKeyBZGGYOOMNIZCSM-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.53
Rot. Bonds3

About methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate

methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate (PubChem CID 18629122) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate
PubChem CID18629122
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Namemethyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc3c(c2)OCO3)nc1F
InChIInChI=1S/C14H10FNO5/c1-18-14(17)9-3-5-12(16-13(9)15)21-8-2-4-10-11(6-8)20-7-19-10/h2-6H,7H2,1H3
InChIKeyBZGGYOOMNIZCSM-UHFFFAOYSA-N
XLogP2.53
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[6-(1,3-benzodioxol-5-yloxy)-2-fluoro-3-pyridinyl]acetamide
CID 18629106
6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde
CID 86611552
methyl 6-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxylate
CID 625404
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
4-(1,3-benzodioxol-5-yloxy)pyrimidin-2-amine
CID 80881241
N-[[6-(1,3-benzodioxol-5-yloxy)pyrazin-2-yl]methyl]propan-2-amine
CID 66449828
6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 80874544
6-(1,3-benzodioxol-5-yloxy)-N,2-dimethylpyrimidin-4-amine
CID 80882204
4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine
CID 47151279
4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
CID 63076520
6-(1,3-benzodioxol-5-yloxy)-N,2-diethylpyrimidin-4-amine
CID 80938863

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate (CID 18629122) is methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate is COC(=O)c1ccc(Oc2ccc3c(c2)OCO3)nc1F.
What is the InChIKey of methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate?
The InChIKey is BZGGYOOMNIZCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c1-18-14(17)9-3-5-12(16-13(9)15)21-8-2-4-10-11(6-8)20-7-19-10/h2-6H,7H2,1H3.
What are the key properties of methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate?
methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate has a molecular weight of 291.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,3-benzodioxol-5-yloxy)-2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 18629122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).