methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate

C15H13NO3 — CID 170470285

IUPACmethyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc2[nH]c(C)cc(=O)c2c1
InChIInChI=1S/C15H13NO3/c1-10-8-14(17)12-9-11(6-7-13(12)16-10)4-3-5-15(18)19-2/h6-9H,5H2,1-2H3,(H,16,17)
InChIKeyNVTHBBZBHRONRU-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.75
Rot. Bonds1

About methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate

methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate (PubChem CID 170470285) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate
PubChem CID170470285
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Namemethyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc2[nH]c(C)cc(=O)c2c1
InChIInChI=1S/C15H13NO3/c1-10-8-14(17)12-9-11(6-7-13(12)16-10)4-3-5-15(18)19-2/h6-9H,5H2,1-2H3,(H,16,17)
InChIKeyNVTHBBZBHRONRU-UHFFFAOYSA-N
XLogP1.75
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one
CID 170468512
methyl 4-(2-methyl-3H-benzimidazol-5-yl)but-3-ynoate
CID 170469653
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate
CID 170469684
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate?
The IUPAC name of methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate (CID 170470285) is methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate is COC(=O)CC#Cc1ccc2[nH]c(C)cc(=O)c2c1.
What is the InChIKey of methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate?
The InChIKey is NVTHBBZBHRONRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-10-8-14(17)12-9-11(6-7-13(12)16-10)4-3-5-15(18)19-2/h6-9H,5H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate?
methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate has a molecular weight of 255.27 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate is sourced from PubChem (CID 170470285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).