2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate

C22H20N4O4 — CID 161289500

IUPAC2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2nc1N.Nc1nc2ccccc2cc1C(=O)O
InChIInChI=1S/C12H12N2O2.C10H8N2O2/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)14-11(9)13;11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h3-7H,2H2,1H3,(H2,13,14);1-5H,(H2,11,12)(H,13,14)
InChIKeyVGDXDGGANXWFAT-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.51
Rot. Bonds3

About 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate

2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate (PubChem CID 161289500) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate.

Molecular Properties

Compound Name2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
PubChem CID161289500
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccccc2nc1N.Nc1nc2ccccc2cc1C(=O)O
InChIInChI=1S/C12H12N2O2.C10H8N2O2/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)14-11(9)13;11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h3-7H,2H2,1H3,(H2,13,14);1-5H,(H2,11,12)(H,13,14)
InChIKeyVGDXDGGANXWFAT-UHFFFAOYSA-N
XLogP3.51
TPSA141.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 2-aminoquinoline-3-carboxylate
CID 10775804
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diethyl phenazine-1,6-dicarboxylate
CID 71514835
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(2-methoxyethoxymethylsulfanyl)quinoline-3-carboxylate
CID 141009876
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CID 90487598
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
2-amino-N-benzylquinoline-3-carboxamide
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2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol
CID 2750069

Frequently Asked Questions

What is the IUPAC name of 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate?
The IUPAC name of 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate (CID 161289500) is 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate.
What is the SMILES notation for 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate?
The canonical SMILES for 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate is CCOC(=O)c1cc2ccccc2nc1N.Nc1nc2ccccc2cc1C(=O)O.
What is the InChIKey of 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate?
The InChIKey is VGDXDGGANXWFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C10H8N2O2/c1-2-16-12(15)9-7-8-5-3-4-6-10(8)14-11(9)13;11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h3-7H,2H2,1H3,(H2,13,14);1-5H,(H2,11,12)(H,13,14).
What are the key properties of 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate?
2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate is sourced from PubChem (CID 161289500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).