5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid

C18H19N5O6 — CID 18695393

IUPAC5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21)C(=O)O
InChIInChI=1S/C18H19N5O6/c1-18(2,17(26)27)4-3-6-22-12-9-13(21-7-5-19-10-21)14(23(28)29)8-11(12)20-15(24)16(22)25/h5,7-10H,3-4,6H2,1-2H3,(H,20,24)(H,26,27)
InChIKeyLPFAIKLBEXGEFL-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.67
Rot. Bonds7

About 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid

5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid (PubChem CID 18695393) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
PubChem CID18695393
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21)C(=O)O
InChIInChI=1S/C18H19N5O6/c1-18(2,17(26)27)4-3-6-22-12-9-13(21-7-5-19-10-21)14(23(28)29)8-11(12)20-15(24)16(22)25/h5,7-10H,3-4,6H2,1-2H3,(H,20,24)(H,26,27)
InChIKeyLPFAIKLBEXGEFL-UHFFFAOYSA-N
XLogP1.67
TPSA153.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid with MolForge

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Related Compounds

6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
N-[2,2-dimethyl-3-[methyl(prop-2-ynyl)amino]oxypropyl]-4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanamide
CID 170597206
6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 5486547
2-[6-nitro-2,3-dioxo-7-[3-[(pyridin-4-ylamino)methyl]pyrrol-1-yl]-4H-quinoxalin-1-yl]acetic acid
CID 22100145
7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate
CID 23295788
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753
8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10851501

Frequently Asked Questions

What is the IUPAC name of 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid (CID 18695393) is 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid is CC(C)(CCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21)C(=O)O.
What is the InChIKey of 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid?
The InChIKey is LPFAIKLBEXGEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O6/c1-18(2,17(26)27)4-3-6-22-12-9-13(21-7-5-19-10-21)14(23(28)29)8-11(12)20-15(24)16(22)25/h5,7-10H,3-4,6H2,1-2H3,(H,20,24)(H,26,27).
What are the key properties of 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid?
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid has a molecular weight of 401.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 18695393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).