2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile

C14H10N2O3 — CID 116864671

IUPAC2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile
SMILESCOc1cnc(-c2ccc3c(c2)OCO3)cc1C#N
InChIInChI=1S/C14H10N2O3/c1-17-14-7-16-11(4-10(14)6-15)9-2-3-12-13(5-9)19-8-18-12/h2-5,7H,8H2,1H3
InChIKeyFNBDAJNUKCZPOK-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.36
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile

2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile (PubChem CID 116864671) has the molecular formula C14H10N2O3 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile
PubChem CID116864671
Molecular FormulaC14H10N2O3
Molecular Weight254.24 g/mol
Exact Mass254.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile
SMILESCOc1cnc(-c2ccc3c(c2)OCO3)cc1C#N
InChIInChI=1S/C14H10N2O3/c1-17-14-7-16-11(4-10(14)6-15)9-2-3-12-13(5-9)19-8-18-12/h2-5,7H,8H2,1H3
InChIKeyFNBDAJNUKCZPOK-UHFFFAOYSA-N
XLogP2.36
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile (CID 116864671) is 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile is COc1cnc(-c2ccc3c(c2)OCO3)cc1C#N.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile?
The InChIKey is FNBDAJNUKCZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c1-17-14-7-16-11(4-10(14)6-15)9-2-3-12-13(5-9)19-8-18-12/h2-5,7H,8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile?
2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile has a molecular weight of 254.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile is sourced from PubChem (CID 116864671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).