2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane

C16H16BrClO — CID 81327702

IUPAC2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane
SMILESCC1CCC(C(Br)c2ccc(Cl)c3ccccc23)O1
InChIInChI=1S/C16H16BrClO/c1-10-6-9-15(19-10)16(17)13-7-8-14(18)12-5-3-2-4-11(12)13/h2-5,7-8,10,15-16H,6,9H2,1H3
InChIKeyNVLBBSLMGHTZGV-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.50
Rot. Bonds2

About 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane

2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane (PubChem CID 81327702) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane
PubChem CID81327702
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane
SMILESCC1CCC(C(Br)c2ccc(Cl)c3ccccc23)O1
InChIInChI=1S/C16H16BrClO/c1-10-6-9-15(19-10)16(17)13-7-8-14(18)12-5-3-2-4-11(12)13/h2-5,7-8,10,15-16H,6,9H2,1H3
InChIKeyNVLBBSLMGHTZGV-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane?
The IUPAC name of 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane (CID 81327702) is 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane is CC1CCC(C(Br)c2ccc(Cl)c3ccccc23)O1.
What is the InChIKey of 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane?
The InChIKey is NVLBBSLMGHTZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-10-6-9-15(19-10)16(17)13-7-8-14(18)12-5-3-2-4-11(12)13/h2-5,7-8,10,15-16H,6,9H2,1H3.
What are the key properties of 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane?
2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane has a molecular weight of 339.66 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methyloxolane is sourced from PubChem (CID 81327702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).