2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile

C19H12N4O4 — CID 5254075

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2cccc([N+](=O)[O-])c2)nc1N
InChIInChI=1S/C19H12N4O4/c20-9-15-14(11-4-5-17-18(7-11)27-10-26-17)8-16(22-19(15)21)12-2-1-3-13(6-12)23(24)25/h1-8H,10H2,(H2,21,22)
InChIKeyANOKCZYOLWEOGZ-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.51
Rot. Bonds3

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile (PubChem CID 5254075) has the molecular formula C19H12N4O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
PubChem CID5254075
Molecular FormulaC19H12N4O4
Molecular Weight360.33 g/mol
Exact Mass360.09
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2cccc([N+](=O)[O-])c2)nc1N
InChIInChI=1S/C19H12N4O4/c20-9-15-14(11-4-5-17-18(7-11)27-10-26-17)8-16(22-19(15)21)12-2-1-3-13(6-12)23(24)25/h1-8H,10H2,(H2,21,22)
InChIKeyANOKCZYOLWEOGZ-UHFFFAOYSA-N
XLogP3.51
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-methylphenyl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5209576
2-amino-6-(3-nitrophenyl)-4-pyridin-4-ylpyridine-3-carbonitrile
CID 5254077
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
CID 1102077
2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659159
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
2-amino-4-(3-chlorophenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5258575
2-amino-4-(3-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5253696
2-amino-6-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 3485199
2-amino-4-(5-bromo-2-methoxyphenyl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5259286
2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile
CID 5088047

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile (CID 5254075) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)cc(-c2cccc([N+](=O)[O-])c2)nc1N.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile?
The InChIKey is ANOKCZYOLWEOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O4/c20-9-15-14(11-4-5-17-18(7-11)27-10-26-17)8-16(22-19(15)21)12-2-1-3-13(6-12)23(24)25/h1-8H,10H2,(H2,21,22).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile has a molecular weight of 360.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 5254075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).