4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione

C15H16N6O4 — CID 10807376

IUPAC4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione
SMILESCN(C)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C15H16N6O4/c1-18(2)5-6-20-11-8-12(19-4-3-16-9-19)13(21(24)25)7-10(11)17-14(22)15(20)23/h3-4,7-9H,5-6H2,1-2H3,(H,17,22)
InChIKeyUCZDIWMRKIPCNJ-UHFFFAOYSA-N
MW344.33 g/mol
LogP0.35
Rot. Bonds5

About 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione

4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione (PubChem CID 10807376) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione
PubChem CID10807376
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione
SMILESCN(C)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C15H16N6O4/c1-18(2)5-6-20-11-8-12(19-4-3-16-9-19)13(21(24)25)7-10(11)17-14(22)15(20)23/h3-4,7-9H,5-6H2,1-2H3,(H,17,22)
InChIKeyUCZDIWMRKIPCNJ-UHFFFAOYSA-N
XLogP0.35
TPSA119.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 50.35
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione (CID 10807376) is 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione is CN(C)CCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
The InChIKey is UCZDIWMRKIPCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O4/c1-18(2)5-6-20-11-8-12(19-4-3-16-9-19)13(21(24)25)7-10(11)17-14(22)15(20)23/h3-4,7-9H,5-6H2,1-2H3,(H,17,22).
What are the key properties of 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione has a molecular weight of 344.33 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 10807376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).