3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine

C15H14Cl2N2O3 — CID 57400396

IUPAC3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C15H14Cl2N2O3/c1-10-4-7-14(15(18-10)19(20)21)22-8-2-3-11-5-6-12(16)9-13(11)17/h4-7,9H,2-3,8H2,1H3
InChIKeyVCVIFVBGBHTVOV-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.62
Rot. Bonds6

About 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine

3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine (PubChem CID 57400396) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine
PubChem CID57400396
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C15H14Cl2N2O3/c1-10-4-7-14(15(18-10)19(20)21)22-8-2-3-11-5-6-12(16)9-13(11)17/h4-7,9H,2-3,8H2,1H3
InChIKeyVCVIFVBGBHTVOV-UHFFFAOYSA-N
XLogP4.62
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine?
The IUPAC name of 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine (CID 57400396) is 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine.
What is the SMILES notation for 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine?
The canonical SMILES for 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine is Cc1ccc(OCCCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine?
The InChIKey is VCVIFVBGBHTVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c1-10-4-7-14(15(18-10)19(20)21)22-8-2-3-11-5-6-12(16)9-13(11)17/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine?
3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine has a molecular weight of 341.19 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenyl)propoxy]-6-methyl-2-nitropyridine is sourced from PubChem (CID 57400396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).