3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one

C13H12BrNO3 — CID 59397916

IUPAC3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one
SMILESO=c1c(Br)cc2ccccc2n1CC1OCCO1
InChIInChI=1S/C13H12BrNO3/c14-10-7-9-3-1-2-4-11(9)15(13(10)16)8-12-17-5-6-18-12/h1-4,7,12H,5-6,8H2
InChIKeyBTVMFJJRTSGRFC-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.14
Rot. Bonds2

About 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one

3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one (PubChem CID 59397916) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one.

Molecular Properties

Compound Name3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one
PubChem CID59397916
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one
SMILESO=c1c(Br)cc2ccccc2n1CC1OCCO1
InChIInChI=1S/C13H12BrNO3/c14-10-7-9-3-1-2-4-11(9)15(13(10)16)8-12-17-5-6-18-12/h1-4,7,12H,5-6,8H2
InChIKeyBTVMFJJRTSGRFC-UHFFFAOYSA-N
XLogP2.14
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one?
The IUPAC name of 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one (CID 59397916) is 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one.
What is the SMILES notation for 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one?
The canonical SMILES for 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one is O=c1c(Br)cc2ccccc2n1CC1OCCO1.
What is the InChIKey of 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one?
The InChIKey is BTVMFJJRTSGRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c14-10-7-9-3-1-2-4-11(9)15(13(10)16)8-12-17-5-6-18-12/h1-4,7,12H,5-6,8H2.
What are the key properties of 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one?
3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one has a molecular weight of 310.15 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1,3-dioxolan-2-ylmethyl)quinolin-2-one is sourced from PubChem (CID 59397916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).