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

C13H14N4O6 — CID 18706468

IUPAC4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C13H14N4O6/c18-10(19)2-1-3-14-6-7-4-8(17(22)23)5-9-11(7)16-13(21)12(20)15-9/h4-5,14H,1-3,6H2,(H,15,20)(H,16,21)(H,18,19)
InChIKeyUBHLVPHICBZXDK-UHFFFAOYSA-N
MW322.28 g/mol
LogP0.08
Rot. Bonds7

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

4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid (PubChem CID 18706468) has the molecular formula C13H14N4O6 and a molecular weight of 322.28 g/mol. Its IUPAC name is 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid
PubChem CID18706468
Molecular FormulaC13H14N4O6
Molecular Weight322.28 g/mol
Exact Mass322.09
IUPAC Name4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C13H14N4O6/c18-10(19)2-1-3-14-6-7-4-8(17(22)23)5-9-11(7)16-13(21)12(20)15-9/h4-5,14H,1-3,6H2,(H,15,20)(H,16,21)(H,18,19)
InChIKeyUBHLVPHICBZXDK-UHFFFAOYSA-N
XLogP0.08
TPSA158.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid (CID 18706468) is 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid is O=C(O)CCCNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid?
The InChIKey is UBHLVPHICBZXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6/c18-10(19)2-1-3-14-6-7-4-8(17(22)23)5-9-11(7)16-13(21)12(20)15-9/h4-5,14H,1-3,6H2,(H,15,20)(H,16,21)(H,18,19).
What are the key properties of 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid?
4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid has a molecular weight of 322.28 g/mol, XLogP of 0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 18706468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).