2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol

C23H30Br2N2O2 — CID 162219012

IUPAC2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol
SMILESCOC1(c2ccc(Br)nc2)CCCCC1.OC1(c2ccc(Br)nc2)CCCCC1
InChIInChI=1S/C12H16BrNO.C11H14BrNO/c1-15-12(7-3-2-4-8-12)10-5-6-11(13)14-9-10;12-10-5-4-9(8-13-10)11(14)6-2-1-3-7-11/h5-6,9H,2-4,7-8H2,1H3;4-5,8,14H,1-3,6-7H2
InChIKeyZTWDOHYNKVGOKU-UHFFFAOYSA-N
MW526.31 g/mol
LogP6.65
Rot. Bonds3

About 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol

2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol (PubChem CID 162219012) has the molecular formula C23H30Br2N2O2 and a molecular weight of 526.31 g/mol. Its IUPAC name is 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol
PubChem CID162219012
Molecular FormulaC23H30Br2N2O2
Molecular Weight526.31 g/mol
Exact Mass524.07
IUPAC Name2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol
SMILESCOC1(c2ccc(Br)nc2)CCCCC1.OC1(c2ccc(Br)nc2)CCCCC1
InChIInChI=1S/C12H16BrNO.C11H14BrNO/c1-15-12(7-3-2-4-8-12)10-5-6-11(13)14-9-10;12-10-5-4-9(8-13-10)11(14)6-2-1-3-7-11/h5-6,9H,2-4,7-8H2,1H3;4-5,8,14H,1-3,6-7H2
InChIKeyZTWDOHYNKVGOKU-UHFFFAOYSA-N
XLogP6.65
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.31
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol?
The IUPAC name of 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol (CID 162219012) is 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol.
What is the SMILES notation for 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol?
The canonical SMILES for 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol is COC1(c2ccc(Br)nc2)CCCCC1.OC1(c2ccc(Br)nc2)CCCCC1.
What is the InChIKey of 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol?
The InChIKey is ZTWDOHYNKVGOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO.C11H14BrNO/c1-15-12(7-3-2-4-8-12)10-5-6-11(13)14-9-10;12-10-5-4-9(8-13-10)11(14)6-2-1-3-7-11/h5-6,9H,2-4,7-8H2,1H3;4-5,8,14H,1-3,6-7H2.
What are the key properties of 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol?
2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol has a molecular weight of 526.31 g/mol, XLogP of 6.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1-methoxycyclohexyl)pyridine;1-(6-bromo-3-pyridinyl)cyclohexan-1-ol is sourced from PubChem (CID 162219012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).