2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile

C20H14BrN3O2 — CID 141319746

IUPAC2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-n2c(=O)oc3cnc4ccc(Br)cc4c32)cc1
InChIInChI=1S/C20H14BrN3O2/c1-20(2,11-22)12-3-6-14(7-4-12)24-18-15-9-13(21)5-8-16(15)23-10-17(18)26-19(24)25/h3-10H,1-2H3
InChIKeyQRFQXMCCNOFRMJ-UHFFFAOYSA-N
MW408.26 g/mol
LogP4.70
Rot. Bonds2

About 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile

2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile (PubChem CID 141319746) has the molecular formula C20H14BrN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
PubChem CID141319746
Molecular FormulaC20H14BrN3O2
Molecular Weight408.26 g/mol
Exact Mass407.03
IUPAC Name2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(-n2c(=O)oc3cnc4ccc(Br)cc4c32)cc1
InChIInChI=1S/C20H14BrN3O2/c1-20(2,11-22)12-3-6-14(7-4-12)24-18-15-9-13(21)5-8-16(15)23-10-17(18)26-19(24)25/h3-10H,1-2H3
InChIKeyQRFQXMCCNOFRMJ-UHFFFAOYSA-N
XLogP4.70
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(8-bromo-2-hydrazinylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 135221688
2-[4-[8-(4-aminophenyl)-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 175554808
2-methyl-2-[4-[2-oxo-8-quinolin-3-yl-3-(trideuteriomethyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 25207809
2-[4-(3-ethyl-2-oxo-8-pyridin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 11978438
2-methyl-2-[4-[3-methyl-2-oxo-8-[6-[(1Z,3Z)-penta-1,3-dienyl]-3-pyridinyl]imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
CID 144955468
2-[4-[8-[5-(cyanomethoxy)-3-pyridinyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 71553506
2-[4-[8-[3-(hydroxymethyl)-4-methoxyphenyl]-2-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-2-methylpropanenitrile
CID 175554781
2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)pyrrolo[3,2-c]quinolin-1-yl]phenyl]propanenitrile
CID 159997464
2-[4-(8-bromo-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)phenyl]-2-methylpropanenitrile
CID 66803303
2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-N-cyclopropyl-2-methylpropanamide
CID 174687723
(E)-N-[5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]-2-pyridinyl]but-2-enamide
CID 71554548
2-(4-imidazo[4,5-c]quinolin-1-ylphenyl)-2-methylpropanenitrile
CID 150053461

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile (CID 141319746) is 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(-n2c(=O)oc3cnc4ccc(Br)cc4c32)cc1.
What is the InChIKey of 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
The InChIKey is QRFQXMCCNOFRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O2/c1-20(2,11-22)12-3-6-14(7-4-12)24-18-15-9-13(21)5-8-16(15)23-10-17(18)26-19(24)25/h3-10H,1-2H3.
What are the key properties of 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile has a molecular weight of 408.26 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 141319746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).