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

C22H18N4O4 — CID 5088047

IUPAC2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile
SMILESCCCc1ccc(-c2cc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c(C#N)c(N)n2)cc1
InChIInChI=1S/C22H18N4O4/c1-2-3-13-4-6-14(7-5-13)18-8-15(17(11-23)22(24)25-18)16-9-20-21(30-12-29-20)10-19(16)26(27)28/h4-10H,2-3,12H2,1H3,(H2,24,25)
InChIKeyOEATUTHNTJIPNN-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.46
Rot. Bonds5

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

2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile (PubChem CID 5088047) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile
PubChem CID5088047
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile
SMILESCCCc1ccc(-c2cc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c(C#N)c(N)n2)cc1
InChIInChI=1S/C22H18N4O4/c1-2-3-13-4-6-14(7-5-13)18-8-15(17(11-23)22(24)25-18)16-9-20-21(30-12-29-20)10-19(16)26(27)28/h4-10H,2-3,12H2,1H3,(H2,24,25)
InChIKeyOEATUTHNTJIPNN-UHFFFAOYSA-N
XLogP4.46
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.46
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-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659159
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5254075
2-amino-6-(4-propylphenyl)-4-pyridin-3-ylpyridine-3-carbonitrile
CID 5088040
2-amino-4-(2,5-dimethoxyphenyl)-6-(4-propylphenyl)pyridine-3-carbonitrile
CID 5088045
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-(4-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 793424
2-amino-4-(2-chlorophenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5258576
2-amino-4-(4-chloro-3-nitrophenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659440
2-amino-6-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 3485199
2-amino-4-(2,4-dichlorophenyl)-6-(4-ethylphenyl)pyridine-3-carbonitrile
CID 4636737
2-amino-4-(3-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5253696

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile (CID 5088047) is 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile is CCCc1ccc(-c2cc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c(C#N)c(N)n2)cc1.
What is the InChIKey of 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile?
The InChIKey is OEATUTHNTJIPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-2-3-13-4-6-14(7-5-13)18-8-15(17(11-23)22(24)25-18)16-9-20-21(30-12-29-20)10-19(16)26(27)28/h4-10H,2-3,12H2,1H3,(H2,24,25).
What are the key properties of 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile?
2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile has a molecular weight of 402.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-nitro-1,3-benzodioxol-5-yl)-6-(4-propylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 5088047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).