2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole

C14H10N4O3 — CID 556141

IUPAC2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Cc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C14H10N4O3/c19-18(20)12-5-3-10(4-6-12)8-13-16-17-14(21-13)11-2-1-7-15-9-11/h1-7,9H,8H2
InChIKeyNJMLAXTUKPAYAT-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.63
Rot. Bonds4

About 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole

2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 556141) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID556141
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(Cc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C14H10N4O3/c19-18(20)12-5-3-10(4-6-12)8-13-16-17-14(21-13)11-2-1-7-15-9-11/h1-7,9H,8H2
InChIKeyNJMLAXTUKPAYAT-UHFFFAOYSA-N
XLogP2.63
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole 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-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
2-[(4-chlorophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 53017502
4-nitro-N-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzamide
CID 5074075
2-[(4-nitrophenyl)methyl]pyrazine
CID 24786564
1-[(4-nitrophenyl)methyl]-5-pyridin-3-yltriazole-4-carbaldehyde
CID 94943673
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl formate
CID 174693018
5-pyridin-3-yl-1,3,4-oxadiazole-2-carbaldehyde
CID 21031007
N-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclopropanamine
CID 62139067
2-[(4-nitropyrazol-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 19542358
2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 49153827
2-methyl-5-pyridin-3-yl-1,3,4-oxadiazole
CID 5052252

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 556141) is 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(Cc2nnc(-c3cccnc3)o2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is NJMLAXTUKPAYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-18(20)12-5-3-10(4-6-12)8-13-16-17-14(21-13)11-2-1-7-15-9-11/h1-7,9H,8H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole has a molecular weight of 282.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 556141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).