2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane

C17H19BrO — CID 81431949

IUPAC2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane
SMILESCc1ccc2ccccc2c1C(Br)C1CCCCO1
InChIInChI=1S/C17H19BrO/c1-12-9-10-13-6-2-3-7-14(13)16(12)17(18)15-8-4-5-11-19-15/h2-3,6-7,9-10,15,17H,4-5,8,11H2,1H3
InChIKeyCDDAXQZKZKCTJT-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.15
Rot. Bonds2

About 2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane

2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane (PubChem CID 81431949) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane.

Molecular Properties

Compound Name2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane
PubChem CID81431949
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane
SMILESCc1ccc2ccccc2c1C(Br)C1CCCCO1
InChIInChI=1S/C17H19BrO/c1-12-9-10-13-6-2-3-7-14(13)16(12)17(18)15-8-4-5-11-19-15/h2-3,6-7,9-10,15,17H,4-5,8,11H2,1H3
InChIKeyCDDAXQZKZKCTJT-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.15
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-(2-methylnaphthalen-1-yl)methyl]oxane?
The IUPAC name of 2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane (CID 81431949) is 2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane.
What is the SMILES notation for 2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane?
The canonical SMILES for 2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane is Cc1ccc2ccccc2c1C(Br)C1CCCCO1.
What is the InChIKey of 2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane?
The InChIKey is CDDAXQZKZKCTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-12-9-10-13-6-2-3-7-14(13)16(12)17(18)15-8-4-5-11-19-15/h2-3,6-7,9-10,15,17H,4-5,8,11H2,1H3.
What are the key properties of 2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane?
2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane has a molecular weight of 319.24 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-methylnaphthalen-1-yl)methyl]oxane is sourced from PubChem (CID 81431949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).