4-bromo-5-(chloromethyl)-2-nitropyridine

C6H4BrClN2O2 — CID 118827535

IUPAC4-bromo-5-(chloromethyl)-2-nitropyridine
SMILESO=[N+]([O-])c1cc(Br)c(CCl)cn1
InChIInChI=1S/C6H4BrClN2O2/c7-5-1-6(10(11)12)9-3-4(5)2-8/h1,3H,2H2
InChIKeyXNWKIGSTPAKEFQ-UHFFFAOYSA-N
MW251.47 g/mol
LogP2.49
Rot. Bonds2

About 4-bromo-5-(chloromethyl)-2-nitropyridine

4-bromo-5-(chloromethyl)-2-nitropyridine (PubChem CID 118827535) has the molecular formula C6H4BrClN2O2 and a molecular weight of 251.47 g/mol. Its IUPAC name is 4-bromo-5-(chloromethyl)-2-nitropyridine.

Molecular Properties

Compound Name4-bromo-5-(chloromethyl)-2-nitropyridine
PubChem CID118827535
Molecular FormulaC6H4BrClN2O2
Molecular Weight251.47 g/mol
Exact Mass249.91
IUPAC Name4-bromo-5-(chloromethyl)-2-nitropyridine
SMILESO=[N+]([O-])c1cc(Br)c(CCl)cn1
InChIInChI=1S/C6H4BrClN2O2/c7-5-1-6(10(11)12)9-3-4(5)2-8/h1,3H,2H2
InChIKeyXNWKIGSTPAKEFQ-UHFFFAOYSA-N
XLogP2.49
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 4-bromo-5-(chloromethyl)-2-nitropyridine?
The IUPAC name of 4-bromo-5-(chloromethyl)-2-nitropyridine (CID 118827535) is 4-bromo-5-(chloromethyl)-2-nitropyridine.
What is the SMILES notation for 4-bromo-5-(chloromethyl)-2-nitropyridine?
The canonical SMILES for 4-bromo-5-(chloromethyl)-2-nitropyridine is O=[N+]([O-])c1cc(Br)c(CCl)cn1.
What is the InChIKey of 4-bromo-5-(chloromethyl)-2-nitropyridine?
The InChIKey is XNWKIGSTPAKEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrClN2O2/c7-5-1-6(10(11)12)9-3-4(5)2-8/h1,3H,2H2.
What are the key properties of 4-bromo-5-(chloromethyl)-2-nitropyridine?
4-bromo-5-(chloromethyl)-2-nitropyridine has a molecular weight of 251.47 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(chloromethyl)-2-nitropyridine is sourced from PubChem (CID 118827535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).