ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate

C16H13ClN2O3 — CID 142432610

IUPACethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]2)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C16H13ClN2O3/c1-2-22-16(21)12-14(11-7-4-8-18-11)19-13-9(15(12)20)5-3-6-10(13)17/h3-8,18H,2H2,1H3,(H,19,20)
InChIKeyGYMPAXWFHRMEFG-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.35
Rot. Bonds3

About ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate

ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate (PubChem CID 142432610) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate
PubChem CID142432610
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Nameethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]2)[nH]c2c(Cl)cccc2c1=O
InChIInChI=1S/C16H13ClN2O3/c1-2-22-16(21)12-14(11-7-4-8-18-11)19-13-9(15(12)20)5-3-6-10(13)17/h3-8,18H,2H2,1H3,(H,19,20)
InChIKeyGYMPAXWFHRMEFG-UHFFFAOYSA-N
XLogP3.35
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate (CID 142432610) is ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc[nH]2)[nH]c2c(Cl)cccc2c1=O.
What is the InChIKey of ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate?
The InChIKey is GYMPAXWFHRMEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-2-22-16(21)12-14(11-7-4-8-18-11)19-13-9(15(12)20)5-3-6-10(13)17/h3-8,18H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate?
ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-4-oxo-2-(1H-pyrrol-2-yl)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 142432610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).