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

C19H12Cl2N3O2+ — CID 6967196

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(Cl)cc2Cl)[nH+]c1N
InChIInChI=1S/C19H11Cl2N3O2/c20-11-2-3-12(15(21)6-11)16-7-13(14(8-22)19(23)24-16)10-1-4-17-18(5-10)26-9-25-17/h1-7H,9H2,(H2,23,24)/p+1
InChIKeyRESRLQAURGKNPP-UHFFFAOYSA-O
MW385.23 g/mol
LogP4.32
Rot. Bonds2

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

2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile (PubChem CID 6967196) has the molecular formula C19H12Cl2N3O2+ and a molecular weight of 385.23 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile
PubChem CID6967196
Molecular FormulaC19H12Cl2N3O2+
Molecular Weight385.23 g/mol
Exact Mass384.03
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(Cl)cc2Cl)[nH+]c1N
InChIInChI=1S/C19H11Cl2N3O2/c20-11-2-3-12(15(21)6-11)16-7-13(14(8-22)19(23)24-16)10-1-4-17-18(5-10)26-9-25-17/h1-7H,9H2,(H2,23,24)/p+1
InChIKeyRESRLQAURGKNPP-UHFFFAOYSA-O
XLogP4.32
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile
CID 6951851
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-(4-bromophenyl)benzene-1,3-dicarbonitrile
CID 5344235
2-(1,3-benzodioxol-5-yl)-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole
CID 756146
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-6-(4-chlorophenyl)-4-(3-nitrophenyl)pyridin-1-ium-3-carbonitrile
CID 7378069
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridin-1-ium-3-carbonitrile
CID 7378390
2-amino-4-(2,4-dichlorophenyl)-6-methoxypyridin-1-ium-3,5-dicarbonitrile
CID 6922232
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)aniline
CID 81274653
1-[5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-N-methylmethanamine
CID 66160295
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile (CID 6967196) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2ccc(Cl)cc2Cl)[nH+]c1N.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile?
The InChIKey is RESRLQAURGKNPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H11Cl2N3O2/c20-11-2-3-12(15(21)6-11)16-7-13(14(8-22)19(23)24-16)10-1-4-17-18(5-10)26-9-25-17/h1-7H,9H2,(H2,23,24)/p+1.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile has a molecular weight of 385.23 g/mol, XLogP of 4.32, 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-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile is sourced from PubChem (CID 6967196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).