ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate

C13H12ClNO4 — CID 90455879

IUPACethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CO)c2c(Cl)cccc2[nH]c1=O
InChIInChI=1S/C13H12ClNO4/c1-2-19-13(18)11-7(6-16)10-8(14)4-3-5-9(10)15-12(11)17/h3-5,16H,2,6H2,1H3,(H,15,17)
InChIKeyYHLORULHWRXPIZ-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.85
Rot. Bonds3

About ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate

ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 90455879) has the molecular formula C13H12ClNO4 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate
PubChem CID90455879
Molecular FormulaC13H12ClNO4
Molecular Weight281.70 g/mol
Exact Mass281.05
IUPAC Nameethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CO)c2c(Cl)cccc2[nH]c1=O
InChIInChI=1S/C13H12ClNO4/c1-2-19-13(18)11-7(6-16)10-8(14)4-3-5-9(10)15-12(11)17/h3-5,16H,2,6H2,1H3,(H,15,17)
InChIKeyYHLORULHWRXPIZ-UHFFFAOYSA-N
XLogP1.85
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(iodomethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 89329733
ethyl 4-(naphthalen-1-ylmethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 15856844
ethyl 4-(2,6-dichlorophenyl)sulfanyl-6-(1,1-difluoroethyl)-2-oxo-1H-pyridine-3-carboxylate
CID 177239703
ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
ethyl 5-chloro-4-(3-ethoxy-3-oxopropyl)-2-methylquinoline-3-carboxylate
CID 167448688
ethyl 4-chloro-2-oxo-1H-1,6-naphthyridine-3-carboxylate
CID 59699624
ethyl 2-oxo-4-propan-2-yl-1H-quinoline-3-carboxylate
CID 15722478
ethyl 2-oxo-4-piperidin-1-yl-1H-quinoline-3-carboxylate
CID 913206
ethyl 4-(2-chloroethyl)-7-methyl-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 70530493
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
2-chloro-1-(4-chloro-2-methyl-1H-indol-3-yl)ethanone
CID 53212190
ethyl 4-(dimethoxymethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 21474001

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate (CID 90455879) is ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c(CO)c2c(Cl)cccc2[nH]c1=O.
What is the InChIKey of ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is YHLORULHWRXPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-2-19-13(18)11-7(6-16)10-8(14)4-3-5-9(10)15-12(11)17/h3-5,16H,2,6H2,1H3,(H,15,17).
What are the key properties of ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate?
ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 281.70 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-(hydroxymethyl)-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 90455879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).