(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium

C15H19N2O3+ — CID 7576620

IUPAC(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
SMILESCCOC(=O)c1[nH]c2ccccc2c(=O)c1C[NH+](C)C
InChIInChI=1S/C15H18N2O3/c1-4-20-15(19)13-11(9-17(2)3)14(18)10-7-5-6-8-12(10)16-13/h5-8H,4,9H2,1-3H3,(H,16,18)/p+1
InChIKeyXKJXQBQHWHNORH-UHFFFAOYSA-O
MW275.33 g/mol
LogP0.35
Rot. Bonds4

About (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium

(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium (PubChem CID 7576620) has the molecular formula C15H19N2O3+ and a molecular weight of 275.33 g/mol. Its IUPAC name is (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium.

Molecular Properties

Compound Name(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
PubChem CID7576620
Molecular FormulaC15H19N2O3+
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
SMILESCCOC(=O)c1[nH]c2ccccc2c(=O)c1C[NH+](C)C
InChIInChI=1S/C15H18N2O3/c1-4-20-15(19)13-11(9-17(2)3)14(18)10-7-5-6-8-12(10)16-13/h5-8H,4,9H2,1-3H3,(H,16,18)/p+1
InChIKeyXKJXQBQHWHNORH-UHFFFAOYSA-O
XLogP0.35
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(methoxymethyl)-4-oxo-1H-quinoline-2-carboxylate
CID 66789845
ethyl 3-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576602
ethyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 3-[(4-formylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576629
ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576585
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
[2-[(2-ethoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 6954169
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 2-(2-methyl-4-oxo-1H-quinolin-3-yl)acetate
CID 70807104
ethyl 3-[(cyclobutylamino)methyl]-1H-indole-2-carboxylate
CID 156746164

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium?
The IUPAC name of (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium (CID 7576620) is (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium.
What is the SMILES notation for (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium?
The canonical SMILES for (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium is CCOC(=O)c1[nH]c2ccccc2c(=O)c1C[NH+](C)C.
What is the InChIKey of (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium?
The InChIKey is XKJXQBQHWHNORH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N2O3/c1-4-20-15(19)13-11(9-17(2)3)14(18)10-7-5-6-8-12(10)16-13/h5-8H,4,9H2,1-3H3,(H,16,18)/p+1.
What are the key properties of (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium?
(2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium has a molecular weight of 275.33 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium is sourced from PubChem (CID 7576620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).