2-bromo-7-phenylmethoxyspiro[2.4]heptane

C14H17BrO — CID 165043739

IUPAC2-bromo-7-phenylmethoxyspiro[2.4]heptane
SMILESBrC1CC12CCCC2OCc1ccccc1
InChIInChI=1S/C14H17BrO/c15-12-9-14(12)8-4-7-13(14)16-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2
InChIKeyAGEAZBZQAMQDOE-UHFFFAOYSA-N
MW281.19 g/mol
LogP3.91
Rot. Bonds3

About 2-bromo-7-phenylmethoxyspiro[2.4]heptane

2-bromo-7-phenylmethoxyspiro[2.4]heptane (PubChem CID 165043739) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is 2-bromo-7-phenylmethoxyspiro[2.4]heptane.

Molecular Properties

Compound Name2-bromo-7-phenylmethoxyspiro[2.4]heptane
PubChem CID165043739
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name2-bromo-7-phenylmethoxyspiro[2.4]heptane
SMILESBrC1CC12CCCC2OCc1ccccc1
InChIInChI=1S/C14H17BrO/c15-12-9-14(12)8-4-7-13(14)16-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2
InChIKeyAGEAZBZQAMQDOE-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
9-phenylmethoxy-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 75244463
3-phenylmethoxyspiro[3.5]nonan-1-ol
CID 66366074
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
ethyl 1-cyclopentyl-2-phenylmethoxycyclopentane-1-carboxylate
CID 141100854
6-phenylmethoxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 10753686
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
2-methylpropyl 2-phenylmethoxy-1-propylcyclopentane-1-carboxylate
CID 141100848
2-methylpropyl 1-cyclopentyl-2-phenylmethoxycyclopentane-1-carboxylate
CID 141100936
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
CID 66343727

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-phenylmethoxyspiro[2.4]heptane?
The IUPAC name of 2-bromo-7-phenylmethoxyspiro[2.4]heptane (CID 165043739) is 2-bromo-7-phenylmethoxyspiro[2.4]heptane.
What is the SMILES notation for 2-bromo-7-phenylmethoxyspiro[2.4]heptane?
The canonical SMILES for 2-bromo-7-phenylmethoxyspiro[2.4]heptane is BrC1CC12CCCC2OCc1ccccc1.
What is the InChIKey of 2-bromo-7-phenylmethoxyspiro[2.4]heptane?
The InChIKey is AGEAZBZQAMQDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO/c15-12-9-14(12)8-4-7-13(14)16-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2.
What are the key properties of 2-bromo-7-phenylmethoxyspiro[2.4]heptane?
2-bromo-7-phenylmethoxyspiro[2.4]heptane has a molecular weight of 281.19 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-phenylmethoxyspiro[2.4]heptane is sourced from PubChem (CID 165043739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).