3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine

C13H9BrCl2N2O3 — CID 165114514

IUPAC3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1c(Cl)ccnc1Cl
InChIInChI=1S/C13H9BrCl2N2O3/c1-7-4-8(14)5-11(18(19)20)12(7)21-6-9-10(15)2-3-17-13(9)16/h2-5H,6H2,1H3
InChIKeyULLQOVGENSIUIE-UHFFFAOYSA-N
MW392.04 g/mol
LogP4.95
Rot. Bonds4

About 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine

3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine (PubChem CID 165114514) has the molecular formula C13H9BrCl2N2O3 and a molecular weight of 392.04 g/mol. Its IUPAC name is 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine.

Molecular Properties

Compound Name3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
PubChem CID165114514
Molecular FormulaC13H9BrCl2N2O3
Molecular Weight392.04 g/mol
Exact Mass389.92
IUPAC Name3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1c(Cl)ccnc1Cl
InChIInChI=1S/C13H9BrCl2N2O3/c1-7-4-8(14)5-11(18(19)20)12(7)21-6-9-10(15)2-3-17-13(9)16/h2-5H,6H2,1H3
InChIKeyULLQOVGENSIUIE-UHFFFAOYSA-N
XLogP4.95
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.04
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80606234
5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844533
3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
CID 79844968
6-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 79841922
5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844534
4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 79844951
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
2-(4-bromo-2-methyl-6-nitrophenoxy)-3-chloropyridine-4-carbonitrile
CID 107059109
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
CID 80738864
[5-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614326
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloropyrimidin-2-amine
CID 80878479

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine?
The IUPAC name of 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine (CID 165114514) is 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine.
What is the SMILES notation for 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine?
The canonical SMILES for 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine is Cc1cc(Br)cc([N+](=O)[O-])c1OCc1c(Cl)ccnc1Cl.
What is the InChIKey of 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine?
The InChIKey is ULLQOVGENSIUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2O3/c1-7-4-8(14)5-11(18(19)20)12(7)21-6-9-10(15)2-3-17-13(9)16/h2-5H,6H2,1H3.
What are the key properties of 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine?
3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine has a molecular weight of 392.04 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine is sourced from PubChem (CID 165114514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).