3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate

C20H12N6O4 — CID 11361572

IUPAC3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(-[n+]3cc([O-])on3)cc2)nc1N
InChIInChI=1S/C20H12N6O4/c21-10-17-16(12-1-7-15(8-2-12)26(28)29)9-18(23-20(17)22)13-3-5-14(6-4-13)25-11-19(27)30-24-25/h1-9,11H,(H2-,22,23,24,27)
InChIKeyMMSADDCJFOQIET-UHFFFAOYSA-N
MW400.35 g/mol
LogP2.12
Rot. Bonds4

About 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate

3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate (PubChem CID 11361572) has the molecular formula C20H12N6O4 and a molecular weight of 400.35 g/mol. Its IUPAC name is 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate
PubChem CID11361572
Molecular FormulaC20H12N6O4
Molecular Weight400.35 g/mol
Exact Mass400.09
IUPAC Name3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(-[n+]3cc([O-])on3)cc2)nc1N
InChIInChI=1S/C20H12N6O4/c21-10-17-16(12-1-7-15(8-2-12)26(28)29)9-18(23-20(17)22)13-3-5-14(6-4-13)25-11-19(27)30-24-25/h1-9,11H,(H2-,22,23,24,27)
InChIKeyMMSADDCJFOQIET-UHFFFAOYSA-N
XLogP2.12
TPSA158.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 793424
2-amino-6-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 3485199
2-amino-4-(3-chlorophenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5258575
2-amino-6-(4-nitrophenyl)-4-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
CID 5209410
2-amino-4-(2-chlorophenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5258576
2-amino-6-(3-nitrophenyl)-4-pyridin-4-ylpyridine-3-carbonitrile
CID 5254077
2-amino-4-(3-methoxyphenyl)-6-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5253696
2-amino-4-(3-methylphenyl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5209576
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5254075
2-amino-6-(1H-benzimidazol-2-yl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 73353825
2-amino-6-(4-chlorophenyl)-4-(5-nitro-1-benzothiophen-2-yl)pyridine-3-carbonitrile
CID 13085756
2-amino-4-(4-chloro-3-nitrophenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659440

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate (CID 11361572) is 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(-[n+]3cc([O-])on3)cc2)nc1N.
What is the InChIKey of 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate?
The InChIKey is MMSADDCJFOQIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O4/c21-10-17-16(12-1-7-15(8-2-12)26(28)29)9-18(23-20(17)22)13-3-5-14(6-4-13)25-11-19(27)30-24-25/h1-9,11H,(H2-,22,23,24,27).
What are the key properties of 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate?
3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate has a molecular weight of 400.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-amino-5-cyano-4-(4-nitrophenyl)-2-pyridinyl]phenyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 11361572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).