7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

C13H13BrN4O5 — CID 139812183

IUPAC7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=C1CCN(Cc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C13H12N4O5.BrH/c18-9-1-2-16(6-9)5-7-3-8(17(21)22)4-10-11(7)15-13(20)12(19)14-10;/h3-4H,1-2,5-6H2,(H,14,19)(H,15,20);1H
InChIKeyXIDFIURXGFKSMT-UHFFFAOYSA-N
MW385.17 g/mol
LogP0.48
Rot. Bonds3

About 7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide

7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (PubChem CID 139812183) has the molecular formula C13H13BrN4O5 and a molecular weight of 385.17 g/mol. Its IUPAC name is 7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.

Molecular Properties

Compound Name7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
PubChem CID139812183
Molecular FormulaC13H13BrN4O5
Molecular Weight385.17 g/mol
Exact Mass384.01
IUPAC Name7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
SMILESBr.O=C1CCN(Cc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C13H12N4O5.BrH/c18-9-1-2-16(6-9)5-7-3-8(17(21)22)4-10-11(7)15-13(20)12(19)14-10;/h3-4H,1-2,5-6H2,(H,14,19)(H,15,20);1H
InChIKeyXIDFIURXGFKSMT-UHFFFAOYSA-N
XLogP0.48
TPSA129.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The IUPAC name of 7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide (CID 139812183) is 7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide.
What is the SMILES notation for 7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The canonical SMILES for 7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is Br.O=C1CCN(Cc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)C1.
What is the InChIKey of 7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
The InChIKey is XIDFIURXGFKSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5.BrH/c18-9-1-2-16(6-9)5-7-3-8(17(21)22)4-10-11(7)15-13(20)12(19)14-10;/h3-4H,1-2,5-6H2,(H,14,19)(H,15,20);1H.
What are the key properties of 7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide?
7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide has a molecular weight of 385.17 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide is sourced from PubChem (CID 139812183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).