2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde

C13H13NO3 — CID 143687937

IUPAC2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde
SMILESCC(C)Oc1ccc2cc(C=O)c(=O)[nH]c2c1
InChIInChI=1S/C13H13NO3/c1-8(2)17-11-4-3-9-5-10(7-15)13(16)14-12(9)6-11/h3-8H,1-2H3,(H,14,16)
InChIKeyROQAFPIAPBNXCQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.13
Rot. Bonds3

About 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde

2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde (PubChem CID 143687937) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde
PubChem CID143687937
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde
SMILESCC(C)Oc1ccc2cc(C=O)c(=O)[nH]c2c1
InChIInChI=1S/C13H13NO3/c1-8(2)17-11-4-3-9-5-10(7-15)13(16)14-12(9)6-11/h3-8H,1-2H3,(H,14,16)
InChIKeyROQAFPIAPBNXCQ-UHFFFAOYSA-N
XLogP2.13
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-2-oxo-1H-quinoline-3-carbaldehyde
CID 765517
7-cyclopentyloxy-2-oxo-1H-quinoline-3-carbaldehyde
CID 143687945
2-oxo-7-(trifluoromethoxy)-1H-quinoline-3-carbaldehyde
CID 143688170
6-propan-2-yloxy-1,4-dihydroquinoxaline-2,3-dione
CID 146342056
7-bromo-2-oxo-1H-quinoline-3-carbaldehyde
CID 22690268
CID 157177640
CID 157177640
2-bromo-4-propan-2-yloxybenzaldehyde
CID 104573949
2-(methylamino)-5-propan-2-yloxybenzaldehyde
CID 121219252
2-fluoro-4-propan-2-yloxybenzaldehyde;methane
CID 166468133
2-ethoxy-4-propan-2-yloxybenzaldehyde
CID 141193639
5-propan-2-yloxy-1,3-dihydrobenzimidazole-2-thione
CID 18966959
5-propan-2-yloxy-1H-indole
CID 16738054

Frequently Asked Questions

What is the IUPAC name of 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde?
The IUPAC name of 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde (CID 143687937) is 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde.
What is the SMILES notation for 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde?
The canonical SMILES for 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde is CC(C)Oc1ccc2cc(C=O)c(=O)[nH]c2c1.
What is the InChIKey of 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde?
The InChIKey is ROQAFPIAPBNXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(2)17-11-4-3-9-5-10(7-15)13(16)14-12(9)6-11/h3-8H,1-2H3,(H,14,16).
What are the key properties of 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde?
2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde has a molecular weight of 231.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-7-propan-2-yloxy-1H-quinoline-3-carbaldehyde is sourced from PubChem (CID 143687937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).