4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione

C21H27N5O4 — CID 10621668

IUPAC4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione
SMILESCCCCCCCCCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C21H27N5O4/c1-2-3-4-5-6-7-8-9-11-25-17-14-18(24-12-10-22-15-24)19(26(29)30)13-16(17)23-20(27)21(25)28/h10,12-15H,2-9,11H2,1H3,(H,23,27)
InChIKeyXQYPCBFTCNPPEN-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.92
Rot. Bonds11

About 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione

4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione (PubChem CID 10621668) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione
PubChem CID10621668
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione
SMILESCCCCCCCCCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIInChI=1S/C21H27N5O4/c1-2-3-4-5-6-7-8-9-11-25-17-14-18(24-12-10-22-15-24)19(26(29)30)13-16(17)23-20(27)21(25)28/h10,12-15H,2-9,11H2,1H3,(H,23,27)
InChIKeyXQYPCBFTCNPPEN-UHFFFAOYSA-N
XLogP3.92
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione (CID 10621668) is 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione is CCCCCCCCCCn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21.
What is the InChIKey of 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
The InChIKey is XQYPCBFTCNPPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-2-3-4-5-6-7-8-9-11-25-17-14-18(24-12-10-22-15-24)19(26(29)30)13-16(17)23-20(27)21(25)28/h10,12-15H,2-9,11H2,1H3,(H,23,27).
What are the key properties of 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione?
4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione has a molecular weight of 413.48 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-6-imidazol-1-yl-7-nitro-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 10621668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).