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

C14H13N5O4 — CID 10852808

IUPAC7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc21
InChIInChI=1S/C14H13N5O4/c1-2-4-18-10-7-12(19(22)23)11(17-5-3-15-8-17)6-9(10)16-13(20)14(18)21/h3,5-8H,2,4H2,1H3,(H,16,20)
InChIKeyQPXPIROHAGBZNU-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.19
Rot. Bonds4

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

7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione (PubChem CID 10852808) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione
PubChem CID10852808
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc21
InChIInChI=1S/C14H13N5O4/c1-2-4-18-10-7-12(19(22)23)11(17-5-3-15-8-17)6-9(10)16-13(20)14(18)21/h3,5-8H,2,4H2,1H3,(H,16,20)
InChIKeyQPXPIROHAGBZNU-UHFFFAOYSA-N
XLogP1.19
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione (CID 10852808) is 7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione is CCCn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc21.
What is the InChIKey of 7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione?
The InChIKey is QPXPIROHAGBZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-2-4-18-10-7-12(19(22)23)11(17-5-3-15-8-17)6-9(10)16-13(20)14(18)21/h3,5-8H,2,4H2,1H3,(H,16,20).
What are the key properties of 7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione?
7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione has a molecular weight of 315.29 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-yl-6-nitro-4-propyl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 10852808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).