methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate

C13H16ClNO2 — CID 141309225

IUPACmethyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1N(Cl)CC(C)(C)C2
InChIInChI=1S/C13H16ClNO2/c1-13(2)7-9-5-4-6-10(12(16)17-3)11(9)15(14)8-13/h4-6H,7-8H2,1-3H3
InChIKeyAOMNSMOLDIKXHP-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.02
Rot. Bonds1

About methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate

methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate (PubChem CID 141309225) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate
PubChem CID141309225
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate
SMILESCOC(=O)c1cccc2c1N(Cl)CC(C)(C)C2
InChIInChI=1S/C13H16ClNO2/c1-13(2)7-9-5-4-6-10(12(16)17-3)11(9)15(14)8-13/h4-6H,7-8H2,1-3H3
InChIKeyAOMNSMOLDIKXHP-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-hydroxy-3-methyl-1,2-dihydroindene-4-carboxylate
CID 11085000
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 130041121
methyl 1-amino-1-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydroisoquinoline-8-carboxylate
CID 175047090
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 6,6-dimethyl-5,7-dihydrobenzo[7]annulene-8-carboxylate
CID 22620570
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate
CID 103501354
methyl 3,4-dimethyl-2,3-dihydro-1H-quinoxaline-5-carboxylate
CID 115096466
dimethyl 2-(3,6-dichlorocarbazol-9-yl)benzene-1,3-dicarboxylate
CID 175211913
methyl 4,4-dimethyl-2-oxo-1,3-dihydroquinoline-8-carboxylate
CID 68501471

Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate?
The IUPAC name of methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate (CID 141309225) is methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate.
What is the SMILES notation for methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate?
The canonical SMILES for methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate is COC(=O)c1cccc2c1N(Cl)CC(C)(C)C2.
What is the InChIKey of methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate?
The InChIKey is AOMNSMOLDIKXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-13(2)7-9-5-4-6-10(12(16)17-3)11(9)15(14)8-13/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate?
methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-3,3-dimethyl-2,4-dihydroquinoline-8-carboxylate is sourced from PubChem (CID 141309225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).