2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine

C10H16BrNO — CID 67413816

IUPAC2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine
SMILESCOC(C(C)C)C1(Br)C=CC=CN1
InChIInChI=1S/C10H16BrNO/c1-8(2)9(13-3)10(11)6-4-5-7-12-10/h4-9,12H,1-3H3
InChIKeyHQAIPFAFGMPKLM-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.42
Rot. Bonds3

About 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine

2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine (PubChem CID 67413816) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine.

Molecular Properties

Compound Name2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine
PubChem CID67413816
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Name2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine
SMILESCOC(C(C)C)C1(Br)C=CC=CN1
InChIInChI=1S/C10H16BrNO/c1-8(2)9(13-3)10(11)6-4-5-7-12-10/h4-9,12H,1-3H3
InChIKeyHQAIPFAFGMPKLM-UHFFFAOYSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine?
The IUPAC name of 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine (CID 67413816) is 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine.
What is the SMILES notation for 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine?
The canonical SMILES for 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine is COC(C(C)C)C1(Br)C=CC=CN1.
What is the InChIKey of 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine?
The InChIKey is HQAIPFAFGMPKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO/c1-8(2)9(13-3)10(11)6-4-5-7-12-10/h4-9,12H,1-3H3.
What are the key properties of 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine?
2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine has a molecular weight of 246.15 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(1-methoxy-2-methylpropyl)-1H-pyridine is sourced from PubChem (CID 67413816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).