2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid

C11H14N4O6 — CID 174370510

IUPAC2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc([N+](=O)[O-])cc2c1NC(O)C(O)N2
InChIInChI=1S/C11H14N4O6/c16-8(17)4-12-3-5-1-6(15(20)21)2-7-9(5)14-11(19)10(18)13-7/h1-2,10-14,18-19H,3-4H2,(H,16,17)
InChIKeyFQDXSLSDXIFOTF-UHFFFAOYSA-N
MW298.26 g/mol
LogP-0.76
Rot. Bonds5

About 2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid

2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid (PubChem CID 174370510) has the molecular formula C11H14N4O6 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid
PubChem CID174370510
Molecular FormulaC11H14N4O6
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc([N+](=O)[O-])cc2c1NC(O)C(O)N2
InChIInChI=1S/C11H14N4O6/c16-8(17)4-12-3-5-1-6(15(20)21)2-7-9(5)14-11(19)10(18)13-7/h1-2,10-14,18-19H,3-4H2,(H,16,17)
InChIKeyFQDXSLSDXIFOTF-UHFFFAOYSA-N
XLogP-0.76
TPSA156.99 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid?
The IUPAC name of 2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid (CID 174370510) is 2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid is O=C(O)CNCc1cc([N+](=O)[O-])cc2c1NC(O)C(O)N2.
What is the InChIKey of 2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid?
The InChIKey is FQDXSLSDXIFOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O6/c16-8(17)4-12-3-5-1-6(15(20)21)2-7-9(5)14-11(19)10(18)13-7/h1-2,10-14,18-19H,3-4H2,(H,16,17).
What are the key properties of 2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid?
2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid has a molecular weight of 298.26 g/mol, XLogP of -0.76, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methylamino]acetic acid is sourced from PubChem (CID 174370510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).