6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid

C16H19N5O8S — CID 70299055

IUPAC6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
SMILESCCCCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.O=S(=O)(O)O
InChIInChI=1S/C16H17N5O4.H2O4S/c1-2-3-4-6-20-12-9-13(19-7-5-17-10-19)14(21(24)25)8-11(12)18-15(22)16(20)23;1-5(2,3)4/h5,7-10H,2-4,6H2,1H3,(H,18,22);(H2,1,2,3,4)
InChIKeyCCEFSGBNTCIHBC-UHFFFAOYSA-N
MW441.42 g/mol
LogP1.32
Rot. Bonds6

About 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid

6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid (PubChem CID 70299055) has the molecular formula C16H19N5O8S and a molecular weight of 441.42 g/mol. Its IUPAC name is 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid.

Molecular Properties

Compound Name6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
PubChem CID70299055
Molecular FormulaC16H19N5O8S
Molecular Weight441.42 g/mol
Exact Mass441.10
IUPAC Name6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
SMILESCCCCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.O=S(=O)(O)O
InChIInChI=1S/C16H17N5O4.H2O4S/c1-2-3-4-6-20-12-9-13(19-7-5-17-10-19)14(21(24)25)8-11(12)18-15(22)16(20)23;1-5(2,3)4/h5,7-10H,2-4,6H2,1H3,(H,18,22);(H2,1,2,3,4)
InChIKeyCCEFSGBNTCIHBC-UHFFFAOYSA-N
XLogP1.32
TPSA190.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
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
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753
7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate
CID 23295788
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
8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10851501
N-ethyl-2-(6-nitro-2,3-dioxo-7-pyrrol-1-yl-4H-quinoxalin-1-yl)acetamide
CID 22097104

Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid?
The IUPAC name of 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid (CID 70299055) is 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid.
What is the SMILES notation for 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid?
The canonical SMILES for 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid is CCCCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.O=S(=O)(O)O.
What is the InChIKey of 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid?
The InChIKey is CCEFSGBNTCIHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4.H2O4S/c1-2-3-4-6-20-12-9-13(19-7-5-17-10-19)14(21(24)25)8-11(12)18-15(22)16(20)23;1-5(2,3)4/h5,7-10H,2-4,6H2,1H3,(H,18,22);(H2,1,2,3,4).
What are the key properties of 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid?
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid has a molecular weight of 441.42 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid is sourced from PubChem (CID 70299055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).