methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate

C13H15NO3 — CID 112616576

IUPACmethyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1c2ccccc2CCC1C
InChIInChI=1S/C13H15NO3/c1-9-7-8-10-5-3-4-6-11(10)14(9)12(15)13(16)17-2/h3-6,9H,7-8H2,1-2H3
InChIKeyCGRORDDUDDHHGE-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.53
Rot. Bonds

About methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate

methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate (PubChem CID 112616576) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate
PubChem CID112616576
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)N1c2ccccc2CCC1C
InChIInChI=1S/C13H15NO3/c1-9-7-8-10-5-3-4-6-11(10)14(9)12(15)13(16)17-2/h3-6,9H,7-8H2,1-2H3
InChIKeyCGRORDDUDDHHGE-UHFFFAOYSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-methyl-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 116816888
2,2-dichloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22328468
4-[(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)amino]butanoic acid
CID 61183225
methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 43089229
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
N-(4-aminophenyl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 43468929
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112766000
(2S)-2-amino-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-phenylethanone
CID 104897098
(4-aminooxan-4-yl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 115293471
[6-(methylamino)-2-pyridinyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 62239405
[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95898230
(4-ethylphenyl)-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112765959

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate (CID 112616576) is methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate is COC(=O)C(=O)N1c2ccccc2CCC1C.
What is the InChIKey of methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate?
The InChIKey is CGRORDDUDDHHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-7-8-10-5-3-4-6-11(10)14(9)12(15)13(16)17-2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate?
methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate has a molecular weight of 233.27 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoacetate is sourced from PubChem (CID 112616576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).