3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one

C17H19BrO2 — CID 20665983

IUPAC3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one
SMILESCc1ccc(Br)c(C)c1C1=C(O)C2(CCCC2)CC1=O
InChIInChI=1S/C17H19BrO2/c1-10-5-6-12(18)11(2)14(10)15-13(19)9-17(16(15)20)7-3-4-8-17/h5-6,20H,3-4,7-9H2,1-2H3
InChIKeyDUVJONYDDQSZGP-UHFFFAOYSA-N
MW335.24 g/mol
LogP4.87
Rot. Bonds1

About 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one

3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one (PubChem CID 20665983) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one
PubChem CID20665983
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one
SMILESCc1ccc(Br)c(C)c1C1=C(O)C2(CCCC2)CC1=O
InChIInChI=1S/C17H19BrO2/c1-10-5-6-12(18)11(2)14(10)15-13(19)9-17(16(15)20)7-3-4-8-17/h5-6,20H,3-4,7-9H2,1-2H3
InChIKeyDUVJONYDDQSZGP-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one?
The IUPAC name of 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one (CID 20665983) is 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one?
The canonical SMILES for 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one is Cc1ccc(Br)c(C)c1C1=C(O)C2(CCCC2)CC1=O.
What is the InChIKey of 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one?
The InChIKey is DUVJONYDDQSZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-10-5-6-12(18)11(2)14(10)15-13(19)9-17(16(15)20)7-3-4-8-17/h5-6,20H,3-4,7-9H2,1-2H3.
What are the key properties of 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one?
3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one has a molecular weight of 335.24 g/mol, XLogP of 4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-dimethylphenyl)-4-hydroxyspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 20665983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).