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

C11H11BrN4O6 — CID 18706344

IUPAC2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide
SMILESBr.O=C(O)CNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H10N4O6.BrH/c16-8(17)4-12-3-5-1-6(15(20)21)2-7-9(5)14-11(19)10(18)13-7;/h1-2,12H,3-4H2,(H,13,18)(H,14,19)(H,16,17);1H
InChIKeyGVSCIFXLWQGVDQ-UHFFFAOYSA-N
MW375.14 g/mol
LogP-0.12
Rot. Bonds5

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

2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide (PubChem CID 18706344) has the molecular formula C11H11BrN4O6 and a molecular weight of 375.14 g/mol. Its IUPAC name is 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide
PubChem CID18706344
Molecular FormulaC11H11BrN4O6
Molecular Weight375.14 g/mol
Exact Mass373.99
IUPAC Name2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide
SMILESBr.O=C(O)CNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H10N4O6.BrH/c16-8(17)4-12-3-5-1-6(15(20)21)2-7-9(5)14-11(19)10(18)13-7;/h1-2,12H,3-4H2,(H,13,18)(H,14,19)(H,16,17);1H
InChIKeyGVSCIFXLWQGVDQ-UHFFFAOYSA-N
XLogP-0.12
TPSA158.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.14
LogP ≤ 5-0.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide?
The IUPAC name of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide (CID 18706344) is 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide.
What is the SMILES notation for 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide?
The canonical SMILES for 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide is Br.O=C(O)CNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide?
The InChIKey is GVSCIFXLWQGVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O6.BrH/c16-8(17)4-12-3-5-1-6(15(20)21)2-7-9(5)14-11(19)10(18)13-7;/h1-2,12H,3-4H2,(H,13,18)(H,14,19)(H,16,17);1H.
What are the key properties of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide?
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide has a molecular weight of 375.14 g/mol, XLogP of -0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid;hydrobromide is sourced from PubChem (CID 18706344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).