1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine

C17H22N2O2 — CID 142688924

IUPAC1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine
SMILESCCCCN1C(C)=CC(c2ccccc2[N+](=O)[O-])C=C1C
InChIInChI=1S/C17H22N2O2/c1-4-5-10-18-13(2)11-15(12-14(18)3)16-8-6-7-9-17(16)19(20)21/h6-9,11-12,15H,4-5,10H2,1-3H3
InChIKeyWDCQAGCZSJUPGZ-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.60
Rot. Bonds5

About 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine

1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine (PubChem CID 142688924) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine.

Molecular Properties

Compound Name1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine
PubChem CID142688924
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine
SMILESCCCCN1C(C)=CC(c2ccccc2[N+](=O)[O-])C=C1C
InChIInChI=1S/C17H22N2O2/c1-4-5-10-18-13(2)11-15(12-14(18)3)16-8-6-7-9-17(16)19(20)21/h6-9,11-12,15H,4-5,10H2,1-3H3
InChIKeyWDCQAGCZSJUPGZ-UHFFFAOYSA-N
XLogP4.60
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine?
The IUPAC name of 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine (CID 142688924) is 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine.
What is the SMILES notation for 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine?
The canonical SMILES for 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine is CCCCN1C(C)=CC(c2ccccc2[N+](=O)[O-])C=C1C.
What is the InChIKey of 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine?
The InChIKey is WDCQAGCZSJUPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-5-10-18-13(2)11-15(12-14(18)3)16-8-6-7-9-17(16)19(20)21/h6-9,11-12,15H,4-5,10H2,1-3H3.
What are the key properties of 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine?
1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine has a molecular weight of 286.37 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine is sourced from PubChem (CID 142688924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).