5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid

C14H14N4O7 — CID 57119351

IUPAC5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C14H14N4O7/c19-10(2-1-3-11(20)21)15-6-7-4-8(18(24)25)5-9-12(7)17-14(23)13(22)16-9/h4-5H,1-3,6H2,(H,15,19)(H,16,22)(H,17,23)(H,20,21)
InChIKeyZIRXWZKVJDRVLX-UHFFFAOYSA-N
MW350.29 g/mol
LogP-0.00
Rot. Bonds7

About 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid

5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid (PubChem CID 57119351) has the molecular formula C14H14N4O7 and a molecular weight of 350.29 g/mol. Its IUPAC name is 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
PubChem CID57119351
Molecular FormulaC14H14N4O7
Molecular Weight350.29 g/mol
Exact Mass350.09
IUPAC Name5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C14H14N4O7/c19-10(2-1-3-11(20)21)15-6-7-4-8(18(24)25)5-9-12(7)17-14(23)13(22)16-9/h4-5H,1-3,6H2,(H,15,19)(H,16,22)(H,17,23)(H,20,21)
InChIKeyZIRXWZKVJDRVLX-UHFFFAOYSA-N
XLogP-0.00
TPSA175.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
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'}

Analyze 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid 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 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid (CID 57119351) is 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid is O=C(O)CCCC(=O)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is ZIRXWZKVJDRVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O7/c19-10(2-1-3-11(20)21)15-6-7-4-8(18(24)25)5-9-12(7)17-14(23)13(22)16-9/h4-5H,1-3,6H2,(H,15,19)(H,16,22)(H,17,23)(H,20,21).
What are the key properties of 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid?
5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 350.29 g/mol, XLogP of -0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 57119351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).