2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid

C12H10N4O7 — CID 10268050

IUPAC2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid
SMILESCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1C(=O)NCC(=O)O
InChIInChI=1S/C12H10N4O7/c1-4-6(16(22)23)2-5-9(15-12(21)11(20)14-5)8(4)10(19)13-3-7(17)18/h2H,3H2,1H3,(H,13,19)(H,14,20)(H,15,21)(H,17,18)
InChIKeyHFPCKLCLCOULFY-UHFFFAOYSA-N
MW322.23 g/mol
LogP-0.75
Rot. Bonds4

About 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid

2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid (PubChem CID 10268050) has the molecular formula C12H10N4O7 and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid
PubChem CID10268050
Molecular FormulaC12H10N4O7
Molecular Weight322.23 g/mol
Exact Mass322.05
IUPAC Name2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid
SMILESCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1C(=O)NCC(=O)O
InChIInChI=1S/C12H10N4O7/c1-4-6(16(22)23)2-5-9(15-12(21)11(20)14-5)8(4)10(19)13-3-7(17)18/h2H,3H2,1H3,(H,13,19)(H,14,20)(H,15,21)(H,17,18)
InChIKeyHFPCKLCLCOULFY-UHFFFAOYSA-N
XLogP-0.75
TPSA175.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 5-0.75
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

2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 10426257
2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid
CID 70138915
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
CID 18706345
N-methyl-N-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]furan-2-carboxamide
CID 15552018
3-(2,4-dimethylphenyl)-1-methyl-1-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]urea
CID 21268087
2-[(2,3,5,6-tetramethylbenzoyl)amino]acetic acid
CID 82476162
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
6-methyl-5-(1-methylpyrrolidin-2-yl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 23386082
2-[(3,5-dimethyl-4-nitrobenzoyl)amino]acetic acid
CID 23740155
6-fluoro-5,7-dinitro-1,4-dihydroquinoxaline-2,3-dione
CID 21189952
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
CID 57119351

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid (CID 10268050) is 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid is Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1C(=O)NCC(=O)O.
What is the InChIKey of 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid?
The InChIKey is HFPCKLCLCOULFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O7/c1-4-6(16(22)23)2-5-9(15-12(21)11(20)14-5)8(4)10(19)13-3-7(17)18/h2H,3H2,1H3,(H,13,19)(H,14,20)(H,15,21)(H,17,18).
What are the key properties of 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid?
2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid has a molecular weight of 322.23 g/mol, XLogP of -0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 10268050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).