3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine

C14H12BrClN2O4 — CID 33291425

IUPAC3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc(Cl)cc2Br)c([N+](=O)[O-])n1
InChIInChI=1S/C14H12BrClN2O4/c1-9-2-4-13(14(17-9)18(19)20)22-7-6-21-12-5-3-10(16)8-11(12)15/h2-5,8H,6-7H2,1H3
InChIKeyKSIZQEOUGHRXAO-UHFFFAOYSA-N
MW387.62 g/mol
LogP4.17
Rot. Bonds6

About 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine

3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine (PubChem CID 33291425) has the molecular formula C14H12BrClN2O4 and a molecular weight of 387.62 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine.

Molecular Properties

Compound Name3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine
PubChem CID33291425
Molecular FormulaC14H12BrClN2O4
Molecular Weight387.62 g/mol
Exact Mass385.97
IUPAC Name3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc(Cl)cc2Br)c([N+](=O)[O-])n1
InChIInChI=1S/C14H12BrClN2O4/c1-9-2-4-13(14(17-9)18(19)20)22-7-6-21-12-5-3-10(16)8-11(12)15/h2-5,8H,6-7H2,1H3
InChIKeyKSIZQEOUGHRXAO-UHFFFAOYSA-N
XLogP4.17
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.62
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine?
The IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine (CID 33291425) is 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine.
What is the SMILES notation for 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine?
The canonical SMILES for 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine is Cc1ccc(OCCOc2ccc(Cl)cc2Br)c([N+](=O)[O-])n1.
What is the InChIKey of 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine?
The InChIKey is KSIZQEOUGHRXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O4/c1-9-2-4-13(14(17-9)18(19)20)22-7-6-21-12-5-3-10(16)8-11(12)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine?
3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine has a molecular weight of 387.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-chlorophenoxy)ethoxy]-6-methyl-2-nitropyridine is sourced from PubChem (CID 33291425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).