6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde

C14H11NO4 — CID 86611552

IUPAC6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde
SMILESCc1nc(Oc2ccc3c(c2)OCO3)ccc1C=O
InChIInChI=1S/C14H11NO4/c1-9-10(7-16)2-5-14(15-9)19-11-3-4-12-13(6-11)18-8-17-12/h2-7H,8H2,1H3
InChIKeyKBICZRSSDRKTSG-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.72
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde

6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde (PubChem CID 86611552) has the molecular formula C14H11NO4 and a molecular weight of 257.24 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde
PubChem CID86611552
Molecular FormulaC14H11NO4
Molecular Weight257.24 g/mol
Exact Mass257.07
IUPAC Name6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde
SMILESCc1nc(Oc2ccc3c(c2)OCO3)ccc1C=O
InChIInChI=1S/C14H11NO4/c1-9-10(7-16)2-5-14(15-9)19-11-3-4-12-13(6-11)18-8-17-12/h2-7H,8H2,1H3
InChIKeyKBICZRSSDRKTSG-UHFFFAOYSA-N
XLogP2.72
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde?
The IUPAC name of 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde (CID 86611552) is 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde?
The canonical SMILES for 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde is Cc1nc(Oc2ccc3c(c2)OCO3)ccc1C=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde?
The InChIKey is KBICZRSSDRKTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-9-10(7-16)2-5-14(15-9)19-11-3-4-12-13(6-11)18-8-17-12/h2-7H,8H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde?
6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde has a molecular weight of 257.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yloxy)-2-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 86611552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).