ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate

C16H18BrNO3 — CID 140992397

IUPACethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=CN(C2CC2)c2c(ccc(Br)c2C)C1O
InChIInChI=1S/C16H18BrNO3/c1-3-21-16(20)12-8-18(10-4-5-10)14-9(2)13(17)7-6-11(14)15(12)19/h6-8,10,15,19H,3-5H2,1-2H3
InChIKeyKHRTUDLJONGKDY-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.22
Rot. Bonds3

About ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate

ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate (PubChem CID 140992397) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate
PubChem CID140992397
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Nameethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=CN(C2CC2)c2c(ccc(Br)c2C)C1O
InChIInChI=1S/C16H18BrNO3/c1-3-21-16(20)12-8-18(10-4-5-10)14-9(2)13(17)7-6-11(14)15(12)19/h6-8,10,15,19H,3-5H2,1-2H3
InChIKeyKHRTUDLJONGKDY-UHFFFAOYSA-N
XLogP3.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 1-cyclopropylpyrrole-3,4-dicarboxylate
CID 86258713
diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1094567
ethyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 139024699
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
diethyl 3-hydroxy-6-methyl-3H-indene-1,2-dicarboxylate
CID 134983670
ethyl (1S,8S)-bicyclo[6.2.0]dec-9-ene-9-carboxylate
CID 102411878
diethyl 4-(4-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 12574229
ethyl 3-(4-bromophenyl)-1-(3-hydroxycyclopentyl)-4-isocyanopyrazole-5-carboxylate
CID 176774284
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 145329445
diethyl 4-(2-chlorophenyl)-1-propan-2-yl-4H-pyridine-3,5-dicarboxylate
CID 1299443
ethyl 1-cyclopropyl-6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydropyridin-3-yl]-4-hydroxy-4H-quinoline-3-carboxylate
CID 162588209
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate (CID 140992397) is ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate is CCOC(=O)C1=CN(C2CC2)c2c(ccc(Br)c2C)C1O.
What is the InChIKey of ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate?
The InChIKey is KHRTUDLJONGKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-3-21-16(20)12-8-18(10-4-5-10)14-9(2)13(17)7-6-11(14)15(12)19/h6-8,10,15,19H,3-5H2,1-2H3.
What are the key properties of ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate?
ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-1-cyclopropyl-4-hydroxy-8-methyl-4H-quinoline-3-carboxylate is sourced from PubChem (CID 140992397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).