1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid

C14H14N2O4 — CID 115541301

IUPAC1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)c(=O)n2CC1CCC1
InChIInChI=1S/C14H14N2O4/c17-12-13(18)16(7-8-3-1-4-8)10-6-2-5-9(14(19)20)11(10)15-12/h2,5-6,8H,1,3-4,7H2,(H,15,17)(H,19,20)
InChIKeySXEDASIVMSLMHV-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.19
Rot. Bonds3

About 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid

1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (PubChem CID 115541301) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
PubChem CID115541301
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)c(=O)n2CC1CCC1
InChIInChI=1S/C14H14N2O4/c17-12-13(18)16(7-8-3-1-4-8)10-6-2-5-9(14(19)20)11(10)15-12/h2,5-6,8H,1,3-4,7H2,(H,15,17)(H,19,20)
InChIKeySXEDASIVMSLMHV-UHFFFAOYSA-N
XLogP1.19
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylcyclohexyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541480
1-(2-cyclohexylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541346
1-[(3-methylcyclopentyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 107413611
1-(3-methoxy-3-oxopropyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541354
2,3-dioxo-1-(oxolan-3-yl)-4H-quinoxaline-5-carboxylic acid
CID 115541574
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-(1-methylcyclopentyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541531
1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541321
2,3-dioxo-1-(5-oxopyrrolidin-3-yl)-4H-quinoxaline-5-carboxylic acid
CID 106189481
2-tert-butyl-1-(cyclobutylmethyl)benzimidazole-4-carboxylic acid
CID 115543040
1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541310
1-(cyclobutylmethyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543043

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The IUPAC name of 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid (CID 115541301) is 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid.
What is the SMILES notation for 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The canonical SMILES for 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is O=C(O)c1cccc2c1[nH]c(=O)c(=O)n2CC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
The InChIKey is SXEDASIVMSLMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-12-13(18)16(7-8-3-1-4-8)10-6-2-5-9(14(19)20)11(10)15-12/h2,5-6,8H,1,3-4,7H2,(H,15,17)(H,19,20).
What are the key properties of 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid?
1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid is sourced from PubChem (CID 115541301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).