3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine

C12H8BrClN2O3 — CID 102975217

IUPAC3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
SMILESO=[N+]([O-])c1ccc(Br)c(OCc2cccnc2Cl)c1
InChIInChI=1S/C12H8BrClN2O3/c13-10-4-3-9(16(17)18)6-11(10)19-7-8-2-1-5-15-12(8)14/h1-6H,7H2
InChIKeyBGBKVOHEABLTGF-UHFFFAOYSA-N
MW343.56 g/mol
LogP3.98
Rot. Bonds4

About 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine

3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine (PubChem CID 102975217) has the molecular formula C12H8BrClN2O3 and a molecular weight of 343.56 g/mol. Its IUPAC name is 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine.

Molecular Properties

Compound Name3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
PubChem CID102975217
Molecular FormulaC12H8BrClN2O3
Molecular Weight343.56 g/mol
Exact Mass341.94
IUPAC Name3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
SMILESO=[N+]([O-])c1ccc(Br)c(OCc2cccnc2Cl)c1
InChIInChI=1S/C12H8BrClN2O3/c13-10-4-3-9(16(17)18)6-11(10)19-7-8-2-1-5-15-12(8)14/h1-6H,7H2
InChIKeyBGBKVOHEABLTGF-UHFFFAOYSA-N
XLogP3.98
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 53.98
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

1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
2-chloro-3-[(2-methyl-4-nitrophenoxy)methyl]pyridine
CID 113338052
2-chloro-3-[(2-chloro-4-nitrophenyl)methoxy]pyridine
CID 65102083
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
2-chloro-3-[(2,5-difluoro-4-nitrophenoxy)methyl]pyridine
CID 63597772
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62920278
2-chloro-3-[(4-methoxy-3-nitrophenoxy)methyl]pyridine
CID 103201604
3-[(2-methyl-5-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63075197

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine?
The IUPAC name of 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine (CID 102975217) is 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine.
What is the SMILES notation for 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine?
The canonical SMILES for 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine is O=[N+]([O-])c1ccc(Br)c(OCc2cccnc2Cl)c1.
What is the InChIKey of 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine?
The InChIKey is BGBKVOHEABLTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O3/c13-10-4-3-9(16(17)18)6-11(10)19-7-8-2-1-5-15-12(8)14/h1-6H,7H2.
What are the key properties of 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine?
3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine has a molecular weight of 343.56 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine is sourced from PubChem (CID 102975217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).