2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid

C13H12N4O8 — CID 18706657

IUPAC2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C13H12N4O8/c18-9(19)4-16(5-10(20)21)3-6-1-7(17(24)25)2-8-11(6)15-13(23)12(22)14-8/h1-2H,3-5H2,(H,14,22)(H,15,23)(H,18,19)(H,20,21)
InChIKeyDZPVSJOSESRRSF-UHFFFAOYSA-N
MW352.26 g/mol
LogP-0.90
Rot. Bonds7

About 2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid

2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid (PubChem CID 18706657) has the molecular formula C13H12N4O8 and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
PubChem CID18706657
Molecular FormulaC13H12N4O8
Molecular Weight352.26 g/mol
Exact Mass352.07
IUPAC Name2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C13H12N4O8/c18-9(19)4-16(5-10(20)21)3-6-1-7(17(24)25)2-8-11(6)15-13(23)12(22)14-8/h1-2H,3-5H2,(H,14,22)(H,15,23)(H,18,19)(H,20,21)
InChIKeyDZPVSJOSESRRSF-UHFFFAOYSA-N
XLogP-0.90
TPSA186.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid (CID 18706657) is 2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid?
The InChIKey is DZPVSJOSESRRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O8/c18-9(19)4-16(5-10(20)21)3-6-1-7(17(24)25)2-8-11(6)15-13(23)12(22)14-8/h1-2H,3-5H2,(H,14,22)(H,15,23)(H,18,19)(H,20,21).
What are the key properties of 2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid?
2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid has a molecular weight of 352.26 g/mol, XLogP of -0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid is sourced from PubChem (CID 18706657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).