2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde

C13H9NO2 — CID 14096256

IUPAC2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde
SMILESC#CCn1c(=O)c(C=O)cc2ccccc21
InChIInChI=1S/C13H9NO2/c1-2-7-14-12-6-4-3-5-10(12)8-11(9-15)13(14)16/h1,3-6,8-9H,7H2
InChIKeyKFVYQQHMHMEYMA-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.45
Rot. Bonds2

About 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde

2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde (PubChem CID 14096256) has the molecular formula C13H9NO2 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde
PubChem CID14096256
Molecular FormulaC13H9NO2
Molecular Weight211.22 g/mol
Exact Mass211.06
IUPAC Name2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde
SMILESC#CCn1c(=O)c(C=O)cc2ccccc21
InChIInChI=1S/C13H9NO2/c1-2-7-14-12-6-4-3-5-10(12)8-11(9-15)13(14)16/h1,3-6,8-9H,7H2
InChIKeyKFVYQQHMHMEYMA-UHFFFAOYSA-N
XLogP1.45
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Crotamiton
CID 2883
N-Ethyl-o-crotonotoluidide
CID 688020
1-Methyl-2-quinolone
CID 11820
1,4-Dimethyl-2-quinolone
CID 97252
2-Hydroxyquinoline-3-carbaldehyde
CID 589334
2-Butenamide, N-ethyl-N-(2-methylphenyl)-, (Z)-
CID 6604255
4-methyl-1-(2-propynyl)-2(1H)-quinolinone
CID 1480995
4-Benzylamino-2-oxo-1,2-dihydro-quinoline-3-carbaldehyde
CID 6502644
4-Ethyl-1,3-dimethyl-2(1H)-quinolinone
CID 27048
2(1H)-Quinolinone, 1-ethyl-6-methyl-
CID 104602
2(1H)-Quinolinone, 1-ethyl-
CID 104603
1-(1(2H)-Quinolinyl)ethanone
CID 82423

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
The IUPAC name of 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde (CID 14096256) is 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde.
What is the SMILES notation for 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
The canonical SMILES for 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde is C#CCn1c(=O)c(C=O)cc2ccccc21.
What is the InChIKey of 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
The InChIKey is KFVYQQHMHMEYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2/c1-2-7-14-12-6-4-3-5-10(12)8-11(9-15)13(14)16/h1,3-6,8-9H,7H2.
What are the key properties of 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde?
2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde has a molecular weight of 211.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-prop-2-ynylquinoline-3-carbaldehyde is sourced from PubChem (CID 14096256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).