3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine

C15H14Cl2N2O3 — CID 143190204

IUPAC3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine
SMILESCCC(Oc1cccnc1[N+](=O)[O-])c1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C15H14Cl2N2O3/c1-3-11(13-10(16)7-6-9(2)14(13)17)22-12-5-4-8-18-15(12)19(20)21/h4-8,11H,3H2,1-2H3
InChIKeyBAPHQHSACBXACM-UHFFFAOYSA-N
MW341.19 g/mol
LogP5.14
Rot. Bonds5

About 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine

3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine (PubChem CID 143190204) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine.

Molecular Properties

Compound Name3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine
PubChem CID143190204
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine
SMILESCCC(Oc1cccnc1[N+](=O)[O-])c1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C15H14Cl2N2O3/c1-3-11(13-10(16)7-6-9(2)14(13)17)22-12-5-4-8-18-15(12)19(20)21/h4-8,11H,3H2,1-2H3
InChIKeyBAPHQHSACBXACM-UHFFFAOYSA-N
XLogP5.14
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.19
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(2-nitro-3-pyridinyl)oxy]butanehydrazide
CID 55213215
3-methoxy-2-nitropyridine
CID 556063
(3R)-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 103547811
3-(2,2-diethoxyethoxy)-2-nitropyridine
CID 63628584
3-decoxy-2-nitropyridine
CID 152620226
2-nitro-3-(4-phenylbutan-2-yloxy)pyridine
CID 60529491
4-chloro-2-methyl-6-[(2-nitro-3-pyridinyl)oxy]pyrimidine
CID 133282270
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
N-(4-chlorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 42974844
1-chloro-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 112560608
3-chloro-4-methyl-2-[(2-nitro-3-pyridinyl)oxymethyl]quinoline
CID 8648477
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-2-nitropyridine
CID 150989767

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine?
The IUPAC name of 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine (CID 143190204) is 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine.
What is the SMILES notation for 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine?
The canonical SMILES for 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine is CCC(Oc1cccnc1[N+](=O)[O-])c1c(Cl)ccc(C)c1Cl.
What is the InChIKey of 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine?
The InChIKey is BAPHQHSACBXACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c1-3-11(13-10(16)7-6-9(2)14(13)17)22-12-5-4-8-18-15(12)19(20)21/h4-8,11H,3H2,1-2H3.
What are the key properties of 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine?
3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine has a molecular weight of 341.19 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dichloro-3-methylphenyl)propoxy]-2-nitropyridine is sourced from PubChem (CID 143190204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).