methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate

C13H13NO3 — CID 79897320

IUPACmethyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCC(=O)c2ccccc21
InChIInChI=1S/C13H13NO3/c1-17-13(16)7-9-14-8-6-12(15)10-4-2-3-5-11(10)14/h2-5,7,9H,6,8H2,1H3
InChIKeyJWPOISDCBXAEBH-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.77
Rot. Bonds2

About methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate

methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate (PubChem CID 79897320) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate
PubChem CID79897320
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate
SMILESCOC(=O)C=CN1CCC(=O)c2ccccc21
InChIInChI=1S/C13H13NO3/c1-17-13(16)7-9-14-8-6-12(15)10-4-2-3-5-11(10)14/h2-5,7,9H,6,8H2,1H3
InChIKeyJWPOISDCBXAEBH-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate (CID 79897320) is methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate is COC(=O)C=CN1CCC(=O)c2ccccc21.
What is the InChIKey of methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate?
The InChIKey is JWPOISDCBXAEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-17-13(16)7-9-14-8-6-12(15)10-4-2-3-5-11(10)14/h2-5,7,9H,6,8H2,1H3.
What are the key properties of methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate?
methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-oxo-2,3-dihydroquinolin-1-yl)prop-2-enoate is sourced from PubChem (CID 79897320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).