1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid

C16H17N5O6S — CID 70298753

IUPAC1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
SMILESCCCCn1c(=O)c(=O)[nH]c2cc(C#N)c(-n3ccnc3)cc21.O=S(=O)(O)O
InChIInChI=1S/C16H15N5O2.H2O4S/c1-2-3-5-21-14-8-13(20-6-4-18-10-20)11(9-17)7-12(14)19-15(22)16(21)23;1-5(2,3)4/h4,6-8,10H,2-3,5H2,1H3,(H,19,22);(H2,1,2,3,4)
InChIKeyGJARJIDSFFBHHY-UHFFFAOYSA-N
MW407.41 g/mol
LogP0.89
Rot. Bonds4

About 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid

1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid (PubChem CID 70298753) has the molecular formula C16H17N5O6S and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid.

Molecular Properties

Compound Name1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
PubChem CID70298753
Molecular FormulaC16H17N5O6S
Molecular Weight407.41 g/mol
Exact Mass407.09
IUPAC Name1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
SMILESCCCCn1c(=O)c(=O)[nH]c2cc(C#N)c(-n3ccnc3)cc21.O=S(=O)(O)O
InChIInChI=1S/C16H15N5O2.H2O4S/c1-2-3-5-21-14-8-13(20-6-4-18-10-20)11(9-17)7-12(14)19-15(22)16(21)23;1-5(2,3)4/h4,6-8,10H,2-3,5H2,1H3,(H,19,22);(H2,1,2,3,4)
InChIKeyGJARJIDSFFBHHY-UHFFFAOYSA-N
XLogP0.89
TPSA171.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid?
The IUPAC name of 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid (CID 70298753) is 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid.
What is the SMILES notation for 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid?
The canonical SMILES for 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid is CCCCn1c(=O)c(=O)[nH]c2cc(C#N)c(-n3ccnc3)cc21.O=S(=O)(O)O.
What is the InChIKey of 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid?
The InChIKey is GJARJIDSFFBHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2.H2O4S/c1-2-3-5-21-14-8-13(20-6-4-18-10-20)11(9-17)7-12(14)19-15(22)16(21)23;1-5(2,3)4/h4,6-8,10H,2-3,5H2,1H3,(H,19,22);(H2,1,2,3,4).
What are the key properties of 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid?
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid has a molecular weight of 407.41 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid is sourced from PubChem (CID 70298753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).