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

C14H13BrN2O4 — CID 3879894

IUPAC3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc(Br)cc2)c([N+](=O)[O-])n1
InChIInChI=1S/C14H13BrN2O4/c1-10-2-7-13(14(16-10)17(18)19)21-9-8-20-12-5-3-11(15)4-6-12/h2-7H,8-9H2,1H3
InChIKeyKDWHCKZKHVLFBK-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.52
Rot. Bonds6

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

3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine (PubChem CID 3879894) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine
PubChem CID3879894
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCCOc2ccc(Br)cc2)c([N+](=O)[O-])n1
InChIInChI=1S/C14H13BrN2O4/c1-10-2-7-13(14(16-10)17(18)19)21-9-8-20-12-5-3-11(15)4-6-12/h2-7H,8-9H2,1H3
InChIKeyKDWHCKZKHVLFBK-UHFFFAOYSA-N
XLogP3.52
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.52
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-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine?
The IUPAC name of 3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine (CID 3879894) is 3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine is Cc1ccc(OCCOc2ccc(Br)cc2)c([N+](=O)[O-])n1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine?
The InChIKey is KDWHCKZKHVLFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-10-2-7-13(14(16-10)17(18)19)21-9-8-20-12-5-3-11(15)4-6-12/h2-7H,8-9H2,1H3.
What are the key properties of 3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine?
3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine has a molecular weight of 353.17 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethoxy]-6-methyl-2-nitropyridine is sourced from PubChem (CID 3879894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).