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

C12H13BrN4O6 — CID 18706434

IUPAC3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide
SMILESBr.O=C(O)CCNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H12N4O6.BrH/c17-9(18)1-2-13-5-6-3-7(16(21)22)4-8-10(6)15-12(20)11(19)14-8;/h3-4,13H,1-2,5H2,(H,14,19)(H,15,20)(H,17,18);1H
InChIKeyMJZIYDSQSYBRHG-UHFFFAOYSA-N
MW389.16 g/mol
LogP0.27
Rot. Bonds6

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

3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide (PubChem CID 18706434) has the molecular formula C12H13BrN4O6 and a molecular weight of 389.16 g/mol. Its IUPAC name is 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide.

Molecular Properties

Compound Name3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide
PubChem CID18706434
Molecular FormulaC12H13BrN4O6
Molecular Weight389.16 g/mol
Exact Mass388.00
IUPAC Name3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide
SMILESBr.O=C(O)CCNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H12N4O6.BrH/c17-9(18)1-2-13-5-6-3-7(16(21)22)4-8-10(6)15-12(20)11(19)14-8;/h3-4,13H,1-2,5H2,(H,14,19)(H,15,20)(H,17,18);1H
InChIKeyMJZIYDSQSYBRHG-UHFFFAOYSA-N
XLogP0.27
TPSA158.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 50.27
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 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide?
The IUPAC name of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide (CID 18706434) is 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide.
What is the SMILES notation for 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide?
The canonical SMILES for 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide is Br.O=C(O)CCNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide?
The InChIKey is MJZIYDSQSYBRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6.BrH/c17-9(18)1-2-13-5-6-3-7(16(21)22)4-8-10(6)15-12(20)11(19)14-8;/h3-4,13H,1-2,5H2,(H,14,19)(H,15,20)(H,17,18);1H.
What are the key properties of 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide?
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide has a molecular weight of 389.16 g/mol, XLogP of 0.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid;hydrobromide is sourced from PubChem (CID 18706434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).