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

C12H17ClN2O4 — CID 58153480

IUPAC5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine
SMILESCOc1nc(OCCCC(C)C)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O4/c1-8(2)5-4-6-19-11-9(13)7-10(15(16)17)12(14-11)18-3/h7-8H,4-6H2,1-3H3
InChIKeyWHBNQOYGSPVCKV-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.47
Rot. Bonds7

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

5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine (PubChem CID 58153480) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine.

Molecular Properties

Compound Name5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine
PubChem CID58153480
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine
SMILESCOc1nc(OCCCC(C)C)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O4/c1-8(2)5-4-6-19-11-9(13)7-10(15(16)17)12(14-11)18-3/h7-8H,4-6H2,1-3H3
InChIKeyWHBNQOYGSPVCKV-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-methoxy-6-(4-methylpentoxy)-5-nitropyridine
CID 58153392
3-methoxy-2-(4-methylpentoxy)-5-nitropyridine
CID 58153349
1-methoxy-5-(methoxymethyl)-2-(4-methylpentoxy)-4-nitrobenzene
CID 156841575
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
3,5-dichloro-N-ethyl-6-(4-methylpentoxy)pyridin-2-amine
CID 102760377
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
[2-(difluoromethyl)-6-methoxy-5-nitro-3-pyridinyl]methanol
CID 118832128
3-chloro-N-(2-methoxyethyl)-5-nitro-6-propan-2-yloxypyridin-2-amine
CID 130268219
2-(difluoromethyl)-6-methoxy-5-nitropyridin-3-ol
CID 118843155
2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride
CID 175047277
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)-4-methoxypyrimidine
CID 107501354

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine?
The IUPAC name of 5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine (CID 58153480) is 5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine.
What is the SMILES notation for 5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine?
The canonical SMILES for 5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine is COc1nc(OCCCC(C)C)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine?
The InChIKey is WHBNQOYGSPVCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-8(2)5-4-6-19-11-9(13)7-10(15(16)17)12(14-11)18-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine?
5-chloro-2-methoxy-6-(4-methylpentoxy)-3-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 5-chloro-2-methoxy-6-(4-methylpentoxy)-3-nitropyridine is sourced from PubChem (CID 58153480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).