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

C11H10N4O6 — CID 18706345

IUPAC2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H10N4O6/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)
InChIKeyVEIVZAGDCKFHLT-UHFFFAOYSA-N
MW294.22 g/mol
LogP-0.70
Rot. Bonds5

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

2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid (PubChem CID 18706345) has the molecular formula C11H10N4O6 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
PubChem CID18706345
Molecular FormulaC11H10N4O6
Molecular Weight294.22 g/mol
Exact Mass294.06
IUPAC Name2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C11H10N4O6/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)
InChIKeyVEIVZAGDCKFHLT-UHFFFAOYSA-N
XLogP-0.70
TPSA158.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 5-0.70
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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Related Compounds

5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
CID 57119351
2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 18706657
4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid
CID 18706348
2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
CID 174434793
7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560
7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide
CID 18706669
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-3-phenylpropanoic acid;hydrobromide
CID 70271843
N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
CID 54202406
7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 173306739
methyl N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-N-phenylcarbamate
CID 174394769
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 18706490
(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide
CID 54456058

Frequently Asked Questions

What is the IUPAC name of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid?
The IUPAC name of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid (CID 18706345) is 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid is 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?
The InChIKey is VEIVZAGDCKFHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O6/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).
What are the key properties of 2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid?
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid has a molecular weight of 294.22 g/mol, XLogP of -0.70, 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 is sourced from PubChem (CID 18706345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).