3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine

C12H17ClN2O4 — CID 58153392

IUPAC3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine
SMILESCOc1nc(OCCCC(C)C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H17ClN2O4/c1-8(2)5-4-6-19-12-10(15(16)17)7-9(13)11(14-12)18-3/h7-8H,4-6H2,1-3H3
InChIKeyAULUQZDACGVVOA-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.47
Rot. Bonds7

About 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine

3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine (PubChem CID 58153392) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine.

Molecular Properties

Compound Name3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine
PubChem CID58153392
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine
SMILESCOc1nc(OCCCC(C)C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H17ClN2O4/c1-8(2)5-4-6-19-12-10(15(16)17)7-9(13)11(14-12)18-3/h7-8H,4-6H2,1-3H3
InChIKeyAULUQZDACGVVOA-UHFFFAOYSA-N
XLogP3.47
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.47
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

5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine
CID 58153480
3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
CID 58153349
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
3-chloro-N-(2-methoxyethyl)-5-nitro-6-propan-2-yloxypyridin-2-amine
CID 130268219
2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride
CID 175047277
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)-4-methoxypyrimidine
CID 107501354
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
3,5-dichloro-N-ethyl-6-(4-methylpentoxy)pyridin-2-amine
CID 102760377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine?
The IUPAC name of 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine (CID 58153392) is 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine.
What is the SMILES notation for 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine?
The canonical SMILES for 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine is COc1nc(OCCCC(C)C)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine?
The InChIKey is AULUQZDACGVVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-8(2)5-4-6-19-12-10(15(16)17)7-9(13)11(14-12)18-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine?
3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine has a molecular weight of 288.73 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine is sourced from PubChem (CID 58153392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).