diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate

C16H16ClNO4 — CID 17040030

IUPACdiethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)c(C)c2nc1C(=O)OCC
InChIInChI=1S/C16H16ClNO4/c1-4-21-15(19)11-8-10-6-7-12(17)9(3)13(10)18-14(11)16(20)22-5-2/h6-8H,4-5H2,1-3H3
InChIKeyGZANXTSAZHXIFT-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.55
Rot. Bonds4

About diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate

diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate (PubChem CID 17040030) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate
PubChem CID17040030
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Namediethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate
SMILESCCOC(=O)c1cc2ccc(Cl)c(C)c2nc1C(=O)OCC
InChIInChI=1S/C16H16ClNO4/c1-4-21-15(19)11-8-10-6-7-12(17)9(3)13(10)18-14(11)16(20)22-5-2/h6-8H,4-5H2,1-3H3
InChIKeyGZANXTSAZHXIFT-UHFFFAOYSA-N
XLogP3.55
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 6-fluoroquinoline-2,3-dicarboxylate
CID 13351927
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
diethyl 5-chloropyridine-2,3-dicarboxylate
CID 14097638
ethyl 3-chloro-6-methoxypyridine-2-carboxylate
CID 46311313
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 6-amino-5-chloropyridine-2-carboxylate
CID 138112595
2-O-ethyl 3-O-methyl 7-methoxyquinoline-2,3-dicarboxylate
CID 134910532
methyl 7-chloro-8-methylquinoline-2-carboxylate
CID 102941507
diethyl phthalazine-6,7-dicarboxylate
CID 13115748
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536

Frequently Asked Questions

What is the IUPAC name of diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate?
The IUPAC name of diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate (CID 17040030) is diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate.
What is the SMILES notation for diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate?
The canonical SMILES for diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate is CCOC(=O)c1cc2ccc(Cl)c(C)c2nc1C(=O)OCC.
What is the InChIKey of diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate?
The InChIKey is GZANXTSAZHXIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-4-21-15(19)11-8-10-6-7-12(17)9(3)13(10)18-14(11)16(20)22-5-2/h6-8H,4-5H2,1-3H3.
What are the key properties of diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate?
diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate has a molecular weight of 321.76 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-chloro-8-methylquinoline-2,3-dicarboxylate is sourced from PubChem (CID 17040030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).