4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine

C12H8BrClN2O3 — CID 65429777

IUPAC4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
SMILESO=[N+]([O-])c1cc(Br)ccc1OCc1ccnc(Cl)c1
InChIInChI=1S/C12H8BrClN2O3/c13-9-1-2-11(10(6-9)16(17)18)19-7-8-3-4-15-12(14)5-8/h1-6H,7H2
InChIKeyITBCSQGGEKXRIK-UHFFFAOYSA-N
MW343.56 g/mol
LogP3.98
Rot. Bonds4

About 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine

4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine (PubChem CID 65429777) has the molecular formula C12H8BrClN2O3 and a molecular weight of 343.56 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
PubChem CID65429777
Molecular FormulaC12H8BrClN2O3
Molecular Weight343.56 g/mol
Exact Mass341.94
IUPAC Name4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
SMILESO=[N+]([O-])c1cc(Br)ccc1OCc1ccnc(Cl)c1
InChIInChI=1S/C12H8BrClN2O3/c13-9-1-2-11(10(6-9)16(17)18)19-7-8-3-4-15-12(14)5-8/h1-6H,7H2
InChIKeyITBCSQGGEKXRIK-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

4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-[(4-bromo-2-fluorophenoxy)methyl]-2-chloropyridine
CID 55069584
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-bromo-1-[(4-tert-butylphenyl)methoxy]-2-nitrobenzene
CID 59820827
1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
CID 64719307
4-[(4-chloro-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63884238
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride
CID 65431695
2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine
CID 113387994
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine?
The IUPAC name of 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine (CID 65429777) is 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine?
The canonical SMILES for 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine is O=[N+]([O-])c1cc(Br)ccc1OCc1ccnc(Cl)c1.
What is the InChIKey of 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine?
The InChIKey is ITBCSQGGEKXRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O3/c13-9-1-2-11(10(6-9)16(17)18)19-7-8-3-4-15-12(14)5-8/h1-6H,7H2.
What are the key properties of 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine?
4-[(4-bromo-2-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 4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine is sourced from PubChem (CID 65429777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).