3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine

C12H15BrN2O3 — CID 66344314

IUPAC3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine
SMILESCc1ccc(OC2CC(Br)C2(C)C)c([N+](=O)[O-])n1
InChIInChI=1S/C12H15BrN2O3/c1-7-4-5-8(11(14-7)15(16)17)18-10-6-9(13)12(10,2)3/h4-5,9-10H,6H2,1-3H3
InChIKeyLJLRPRMJKQQRDQ-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.24
Rot. Bonds3

About 3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine

3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine (PubChem CID 66344314) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine
PubChem CID66344314
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine
SMILESCc1ccc(OC2CC(Br)C2(C)C)c([N+](=O)[O-])n1
InChIInChI=1S/C12H15BrN2O3/c1-7-4-5-8(11(14-7)15(16)17)18-10-6-9(13)12(10,2)3/h4-5,9-10H,6H2,1-3H3
InChIKeyLJLRPRMJKQQRDQ-UHFFFAOYSA-N
XLogP3.24
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine?
The IUPAC name of 3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine (CID 66344314) is 3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine?
The canonical SMILES for 3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine is Cc1ccc(OC2CC(Br)C2(C)C)c([N+](=O)[O-])n1.
What is the InChIKey of 3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine?
The InChIKey is LJLRPRMJKQQRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7-4-5-8(11(14-7)15(16)17)18-10-6-9(13)12(10,2)3/h4-5,9-10H,6H2,1-3H3.
What are the key properties of 3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine?
3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine has a molecular weight of 315.17 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,2-dimethylcyclobutyl)oxy-6-methyl-2-nitropyridine is sourced from PubChem (CID 66344314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).