(2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane

C9H15BrO — CID 97358954

IUPAC(2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane
SMILESBrC[C@@H]1CCC2(CCCC2)O1
InChIInChI=1S/C9H15BrO/c10-7-8-3-6-9(11-8)4-1-2-5-9/h8H,1-7H2/t8-/m0/s1
InChIKeyHGXVTGSQNLKFAK-QMMMGPOBSA-N
MW219.12 g/mol
LogP2.87
Rot. Bonds1

About (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane

(2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane (PubChem CID 97358954) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name(2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane
PubChem CID97358954
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name(2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane
SMILESBrC[C@@H]1CCC2(CCCC2)O1
InChIInChI=1S/C9H15BrO/c10-7-8-3-6-9(11-8)4-1-2-5-9/h8H,1-7H2/t8-/m0/s1
InChIKeyHGXVTGSQNLKFAK-QMMMGPOBSA-N
XLogP2.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.87
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 (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane?
The IUPAC name of (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane (CID 97358954) is (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane.
What is the SMILES notation for (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane?
The canonical SMILES for (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane is BrC[C@@H]1CCC2(CCCC2)O1.
What is the InChIKey of (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane?
The InChIKey is HGXVTGSQNLKFAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15BrO/c10-7-8-3-6-9(11-8)4-1-2-5-9/h8H,1-7H2/t8-/m0/s1.
What are the key properties of (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane?
(2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane has a molecular weight of 219.12 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bromomethyl)-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 97358954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).