4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline

C15H13N5O3 — CID 46265007

IUPAC4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
SMILESCc1noc(-c2ccc(NCc3ccccn3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H13N5O3/c1-10-18-15(23-19-10)11-5-6-13(14(8-11)20(21)22)17-9-12-4-2-3-7-16-12/h2-8,17H,9H2,1H3
InChIKeyJJDUWILUVVSANK-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.96
Rot. Bonds5

About 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline

4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline (PubChem CID 46265007) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
PubChem CID46265007
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
SMILESCc1noc(-c2ccc(NCc3ccccn3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H13N5O3/c1-10-18-15(23-19-10)11-5-6-13(14(8-11)20(21)22)17-9-12-4-2-3-7-16-12/h2-8,17H,9H2,1H3
InChIKeyJJDUWILUVVSANK-UHFFFAOYSA-N
XLogP2.96
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.96
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

2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 71689800
N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 71689802
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline
CID 46264875
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022
6-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 80718363
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
CID 66066460
2-nitro-N-propan-2-yl-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 46263709
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline?
The IUPAC name of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline (CID 46265007) is 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline.
What is the SMILES notation for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline?
The canonical SMILES for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline is Cc1noc(-c2ccc(NCc3ccccn3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline?
The InChIKey is JJDUWILUVVSANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-10-18-15(23-19-10)11-5-6-13(14(8-11)20(21)22)17-9-12-4-2-3-7-16-12/h2-8,17H,9H2,1H3.
What are the key properties of 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline?
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline has a molecular weight of 311.30 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline is sourced from PubChem (CID 46265007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).