methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate

C13H16BrNO2 — CID 117193468

IUPACmethyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate
SMILESCCC1(C(=O)OC)CCc2ccc(Br)cc2N1
InChIInChI=1S/C13H16BrNO2/c1-3-13(12(16)17-2)7-6-9-4-5-10(14)8-11(9)15-13/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeySQDXUVQUCRLLLO-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.13
Rot. Bonds2

About methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate

methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate (PubChem CID 117193468) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate
PubChem CID117193468
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate
SMILESCCC1(C(=O)OC)CCc2ccc(Br)cc2N1
InChIInChI=1S/C13H16BrNO2/c1-3-13(12(16)17-2)7-6-9-4-5-10(14)8-11(9)15-13/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeySQDXUVQUCRLLLO-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-bromo-2-ethyl-1,3-dihydroindole-2-carboxylate
CID 117193354
methyl 2-ethyl-5-fluoro-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193410
methyl 2-ethyl-5-methoxy-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193420
methyl 5-bromo-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193320
methyl 7-chloro-2-methyl-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193461
methyl 7-bromo-2-ethyl-1,3-dihydroindole-2-carboxylate
CID 117193382
methyl (2R)-2-amino-7-bromo-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 58466875
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024
methyl 6-bromo-2-(cyclopropylmethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630814
(4-bromophenyl)methyl 2-ethylpyrrolidine-2-carboxylate
CID 83071204
methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63631176

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate (CID 117193468) is methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate is CCC1(C(=O)OC)CCc2ccc(Br)cc2N1.
What is the InChIKey of methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate?
The InChIKey is SQDXUVQUCRLLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-13(12(16)17-2)7-6-9-4-5-10(14)8-11(9)15-13/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate?
methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-ethyl-3,4-dihydro-1H-quinoline-2-carboxylate is sourced from PubChem (CID 117193468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).