5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one

C15H11BrO2 — CID 168869944

IUPAC5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one
SMILESC=C1CC(c2ccc(Br)c3ccccc23)OC1=O
InChIInChI=1S/C15H11BrO2/c1-9-8-14(18-15(9)17)12-6-7-13(16)11-5-3-2-4-10(11)12/h2-7,14H,1,8H2
InChIKeyKJVVNBUALKAWGQ-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.15
Rot. Bonds1

About 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one

5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one (PubChem CID 168869944) has the molecular formula C15H11BrO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one
PubChem CID168869944
Molecular FormulaC15H11BrO2
Molecular Weight303.16 g/mol
Exact Mass301.99
IUPAC Name5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one
SMILESC=C1CC(c2ccc(Br)c3ccccc23)OC1=O
InChIInChI=1S/C15H11BrO2/c1-9-8-14(18-15(9)17)12-6-7-13(16)11-5-3-2-4-10(11)12/h2-7,14H,1,8H2
InChIKeyKJVVNBUALKAWGQ-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one?
The IUPAC name of 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one (CID 168869944) is 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one?
The canonical SMILES for 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one is C=C1CC(c2ccc(Br)c3ccccc23)OC1=O.
What is the InChIKey of 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one?
The InChIKey is KJVVNBUALKAWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO2/c1-9-8-14(18-15(9)17)12-6-7-13(16)11-5-3-2-4-10(11)12/h2-7,14H,1,8H2.
What are the key properties of 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one?
5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one has a molecular weight of 303.16 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromonaphthalen-1-yl)-3-methylideneoxolan-2-one is sourced from PubChem (CID 168869944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).