ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate

C15H17NO3 — CID 10777673

IUPACethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2C=CC1CCC=O
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)16-13(7-5-11-17)10-9-12-6-3-4-8-14(12)16/h3-4,6,8-11,13H,2,5,7H2,1H3
InChIKeyMPBHUYZUKCEMLK-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.02
Rot. Bonds4

About ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate

ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate (PubChem CID 10777673) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate
PubChem CID10777673
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccccc2C=CC1CCC=O
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)16-13(7-5-11-17)10-9-12-6-3-4-8-14(12)16/h3-4,6,8-11,13H,2,5,7H2,1H3
InChIKeyMPBHUYZUKCEMLK-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-prop-2-ynyl-2H-quinoline-1-carboxylate
CID 11264981
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
CID 101445569
methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
CID 102208485
diethyl 2-(1-ethoxycarbonyl-2H-quinolin-2-yl)-2-methylpropanedioate
CID 101357708
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
CID 101357710
2-methylpropyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 141096762
(E)-4-(1-methoxycarbonyl-2H-quinolin-2-yl)-3-methylbut-2-enoic acid
CID 11687850
ethyl (2R)-6-methyl-2-(4-methylphenyl)-2H-quinoline-1-carboxylate
CID 102220944
methyl 4-(1-benzoyl-2H-quinolin-2-yl)-2-diazo-3-oxobutanoate
CID 101445565
ethyl 2-ethoxy-2-ethylquinoline-1-carboxylate
CID 159016591
tert-butyl 2-[2-methyl-1-(2-methylpropoxy)propyl]-2H-quinoline-1-carboxylate
CID 174383459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate (CID 10777673) is ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccccc2C=CC1CCC=O.
What is the InChIKey of ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate?
The InChIKey is MPBHUYZUKCEMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-15(18)16-13(7-5-11-17)10-9-12-6-3-4-8-14(12)16/h3-4,6,8-11,13H,2,5,7H2,1H3.
What are the key properties of ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate?
ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxopropyl)-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10777673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).