3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine

C10H10BrClN2O2 — CID 79524589

IUPAC3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine
SMILESO=[N+]([O-])c1cnc(CC(Cl)C2CC2)c(Br)c1
InChIInChI=1S/C10H10BrClN2O2/c11-8-3-7(14(15)16)5-13-10(8)4-9(12)6-1-2-6/h3,5-6,9H,1-2,4H2
InChIKeyFYOKBXJTVMZZDS-UHFFFAOYSA-N
MW305.56 g/mol
LogP3.31
Rot. Bonds4

About 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine

3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine (PubChem CID 79524589) has the molecular formula C10H10BrClN2O2 and a molecular weight of 305.56 g/mol. Its IUPAC name is 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine.

Molecular Properties

Compound Name3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine
PubChem CID79524589
Molecular FormulaC10H10BrClN2O2
Molecular Weight305.56 g/mol
Exact Mass303.96
IUPAC Name3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine
SMILESO=[N+]([O-])c1cnc(CC(Cl)C2CC2)c(Br)c1
InChIInChI=1S/C10H10BrClN2O2/c11-8-3-7(14(15)16)5-13-10(8)4-9(12)6-1-2-6/h3,5-6,9H,1-2,4H2
InChIKeyFYOKBXJTVMZZDS-UHFFFAOYSA-N
XLogP3.31
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 53.31
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 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine?
The IUPAC name of 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine (CID 79524589) is 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine.
What is the SMILES notation for 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine?
The canonical SMILES for 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine is O=[N+]([O-])c1cnc(CC(Cl)C2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine?
The InChIKey is FYOKBXJTVMZZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O2/c11-8-3-7(14(15)16)5-13-10(8)4-9(12)6-1-2-6/h3,5-6,9H,1-2,4H2.
What are the key properties of 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine?
3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine has a molecular weight of 305.56 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine is sourced from PubChem (CID 79524589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).