3-methoxy-2-(4-methylpentoxy)-5-nitropyridine

C12H18N2O4 — CID 58153349

IUPAC3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
SMILESCOc1cc([N+](=O)[O-])cnc1OCCCC(C)C
InChIInChI=1S/C12H18N2O4/c1-9(2)5-4-6-18-12-11(17-3)7-10(8-13-12)14(15)16/h7-9H,4-6H2,1-3H3
InChIKeyNPAAOOBXUKFBQL-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.81
Rot. Bonds7

About 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine

3-methoxy-2-(4-methylpentoxy)-5-nitropyridine (PubChem CID 58153349) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine.

Molecular Properties

Compound Name3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
PubChem CID58153349
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
SMILESCOc1cc([N+](=O)[O-])cnc1OCCCC(C)C
InChIInChI=1S/C12H18N2O4/c1-9(2)5-4-6-18-12-11(17-3)7-10(8-13-12)14(15)16/h7-9H,4-6H2,1-3H3
InChIKeyNPAAOOBXUKFBQL-UHFFFAOYSA-N
XLogP2.81
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-1H-pyridin-2-one;3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
CID 159312264
3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine
CID 58153392
5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine
CID 58153480
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
2-methoxy-5-nitro-3-propan-2-ylpyridine
CID 175836556
3-methoxy-N-methyl-5-nitropyridin-2-amine
CID 90022055
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethanamine
CID 62476059
2-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171881905
3-(2,5-dichlorophenyl)-2-methoxy-5-nitropyridine
CID 133087531
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine?
The IUPAC name of 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine (CID 58153349) is 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine.
What is the SMILES notation for 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine?
The canonical SMILES for 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine is COc1cc([N+](=O)[O-])cnc1OCCCC(C)C.
What is the InChIKey of 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine?
The InChIKey is NPAAOOBXUKFBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(2)5-4-6-18-12-11(17-3)7-10(8-13-12)14(15)16/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine?
3-methoxy-2-(4-methylpentoxy)-5-nitropyridine has a molecular weight of 254.29 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methylpentoxy)-5-nitropyridine is sourced from PubChem (CID 58153349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).