5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine

C16H17N3O4 — CID 2865058

IUPAC5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine
SMILESCc1ccc(C(C)c2c(C)c([N+](=O)[O-])cc(C)c2[N+](=O)[O-])cn1
InChIInChI=1S/C16H17N3O4/c1-9-7-14(18(20)21)12(4)15(16(9)19(22)23)11(3)13-6-5-10(2)17-8-13/h5-8,11H,1-4H3
InChIKeyMJPYHZZWNGRGOF-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.98
Rot. Bonds4

About 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine

5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine (PubChem CID 2865058) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine.

Molecular Properties

Compound Name5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine
PubChem CID2865058
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine
SMILESCc1ccc(C(C)c2c(C)c([N+](=O)[O-])cc(C)c2[N+](=O)[O-])cn1
InChIInChI=1S/C16H17N3O4/c1-9-7-14(18(20)21)12(4)15(16(9)19(22)23)11(3)13-6-5-10(2)17-8-13/h5-8,11H,1-4H3
InChIKeyMJPYHZZWNGRGOF-UHFFFAOYSA-N
XLogP3.98
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine?
The IUPAC name of 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine (CID 2865058) is 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine.
What is the SMILES notation for 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine?
The canonical SMILES for 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine is Cc1ccc(C(C)c2c(C)c([N+](=O)[O-])cc(C)c2[N+](=O)[O-])cn1.
What is the InChIKey of 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine?
The InChIKey is MJPYHZZWNGRGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9-7-14(18(20)21)12(4)15(16(9)19(22)23)11(3)13-6-5-10(2)17-8-13/h5-8,11H,1-4H3.
What are the key properties of 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine?
5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine has a molecular weight of 315.33 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dimethyl-3,6-dinitrophenyl)ethyl]-2-methylpyridine is sourced from PubChem (CID 2865058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).