1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid

C14H18N2O3 — CID 117006967

IUPAC1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
SMILESCC(C)CCN1CC(=O)Nc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H18N2O3/c1-9(2)5-6-16-8-13(17)15-11-7-10(14(18)19)3-4-12(11)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXJVAQCBROIXDTG-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.19
Rot. Bonds4

About 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid

1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid (PubChem CID 117006967) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
PubChem CID117006967
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
SMILESCC(C)CCN1CC(=O)Nc2cc(C(=O)O)ccc21
InChIInChI=1S/C14H18N2O3/c1-9(2)5-6-16-8-13(17)15-11-7-10(14(18)19)3-4-12(11)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXJVAQCBROIXDTG-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminopropyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117031176
1-butyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117006964
1-benzyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 164652934
4-butyl-2-oxo-1,3-dihydroquinoxaline-6-carboxylic acid
CID 117006524
1-(1-amino-2-methylpropan-2-yl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117031177
2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 23297695
3-(6-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)-2-methylpropanoic acid
CID 117030953
4-(3-aminobutyl)-1,3-dihydroquinoxalin-2-one
CID 117030686
7-iodo-4-propyl-1,3-dihydroquinoxalin-2-one
CID 79295584
4-propyl-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 79679365
7-bromo-4-pentyl-1,3-dihydroquinoxalin-2-one
CID 117006831
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
CID 66083166

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid (CID 117006967) is 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid is CC(C)CCN1CC(=O)Nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid?
The InChIKey is XJVAQCBROIXDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(2)5-6-16-8-13(17)15-11-7-10(14(18)19)3-4-12(11)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid?
1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid is sourced from PubChem (CID 117006967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).