2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile

C19H13FN3O2+ — CID 6951851

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(F)cc2)[nH+]c1N
InChIInChI=1S/C19H12FN3O2/c20-13-4-1-11(2-5-13)16-8-14(15(9-21)19(22)23-16)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H2,22,23)/p+1
InChIKeyWLORSBOCWDGXMF-UHFFFAOYSA-O
MW334.33 g/mol
LogP3.16
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile (PubChem CID 6951851) has the molecular formula C19H13FN3O2+ and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile
PubChem CID6951851
Molecular FormulaC19H13FN3O2+
Molecular Weight334.33 g/mol
Exact Mass334.10
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(F)cc2)[nH+]c1N
InChIInChI=1S/C19H12FN3O2/c20-13-4-1-11(2-5-13)16-8-14(15(9-21)19(22)23-16)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H2,22,23)/p+1
InChIKeyWLORSBOCWDGXMF-UHFFFAOYSA-O
XLogP3.16
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
CID 7378389
2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile
CID 6967196
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
CID 5344235
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
CID 1102077
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378390
2-amino-6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)pyridin-1-ium-3-carbonitrile
CID 7378054
2-amino-4-(2-methoxyphenyl)-6-(4-methylphenyl)pyridin-1-ium-3-carbonitrile
CID 7386481
2-amino-4-(4-fluorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 12601373
6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 13381269
2-amino-6-(4-chlorophenyl)-4-(3-nitrophenyl)pyridin-1-ium-3-carbonitrile
CID 7378069
4-(1,3-benzodioxol-5-yl)-2-[2-(4-fluorophenyl)ethenyl]-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 3794719

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile (CID 6951851) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(F)cc2)[nH+]c1N.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile?
The InChIKey is WLORSBOCWDGXMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H12FN3O2/c20-13-4-1-11(2-5-13)16-8-14(15(9-21)19(22)23-16)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H2,22,23)/p+1.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile has a molecular weight of 334.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 6951851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).