N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide

C12H11N3O4 — CID 61249007

IUPACN-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C12H11N3O4/c1-6(16)4-10(17)13-7-2-3-8-9(5-7)15-12(19)11(18)14-8/h2-3,5H,4H2,1H3,(H,13,17)(H,14,18)(H,15,19)
InChIKeyTUARSDHCQUKTLV-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.13
Rot. Bonds3

About N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide

N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide (PubChem CID 61249007) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide
PubChem CID61249007
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC NameN-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C12H11N3O4/c1-6(16)4-10(17)13-7-2-3-8-9(5-7)15-12(19)11(18)14-8/h2-3,5H,4H2,1H3,(H,13,17)(H,14,18)(H,15,19)
InChIKeyTUARSDHCQUKTLV-UHFFFAOYSA-N
XLogP0.13
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-3-oxopropanoic acid
CID 62231775
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)acetamide
CID 60700393
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methoxyacetamide
CID 60701020
3-amino-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)butanamide
CID 60836174
5-bromo-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pentanamide
CID 107908877
3-(4-tert-butylphenyl)-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)propanamide
CID 17466693
N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
CID 61250337
N-(4-acetylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474514
N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide
CID 99637430
N-(3,4-diiodophenyl)-3-oxobutanamide
CID 19862154
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-methoxybenzamide
CID 46249095
2-tert-butylsulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 34828406

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide?
The IUPAC name of N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide (CID 61249007) is N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide.
What is the SMILES notation for N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide?
The canonical SMILES for N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide?
The InChIKey is TUARSDHCQUKTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-6(16)4-10(17)13-7-2-3-8-9(5-7)15-12(19)11(18)14-8/h2-3,5H,4H2,1H3,(H,13,17)(H,14,18)(H,15,19).
What are the key properties of N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide?
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide has a molecular weight of 261.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxobutanamide is sourced from PubChem (CID 61249007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).