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

C13H14N4O6 — CID 10426257

IUPAC2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
SMILESCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN(C)CC(=O)O
InChIInChI=1S/C13H14N4O6/c1-6-7(4-16(2)5-10(18)19)11-8(3-9(6)17(22)23)14-12(20)13(21)15-11/h3H,4-5H2,1-2H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyRNOOEBQODFOTAH-UHFFFAOYSA-N
MW322.28 g/mol
LogP-0.05
Rot. Bonds5

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

2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid (PubChem CID 10426257) has the molecular formula C13H14N4O6 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
PubChem CID10426257
Molecular FormulaC13H14N4O6
Molecular Weight322.28 g/mol
Exact Mass322.09
IUPAC Name2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
SMILESCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN(C)CC(=O)O
InChIInChI=1S/C13H14N4O6/c1-6-7(4-16(2)5-10(18)19)11-8(3-9(6)17(22)23)14-12(20)13(21)15-11/h3H,4-5H2,1-2H3,(H,14,20)(H,15,21)(H,18,19)
InChIKeyRNOOEBQODFOTAH-UHFFFAOYSA-N
XLogP-0.05
TPSA149.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
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-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid (CID 10426257) is 2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid is Cc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN(C)CC(=O)O.
What is the InChIKey of 2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid?
The InChIKey is RNOOEBQODFOTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6/c1-6-7(4-16(2)5-10(18)19)11-8(3-9(6)17(22)23)14-12(20)13(21)15-11/h3H,4-5H2,1-2H3,(H,14,20)(H,15,21)(H,18,19).
What are the key properties of 2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid?
2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid has a molecular weight of 322.28 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(6-methyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid is sourced from PubChem (CID 10426257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).