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

C14H16N4O6 — CID 10382357

IUPAC2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid
SMILESCCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN(C)CC(=O)O
InChIInChI=1S/C14H16N4O6/c1-3-7-8(5-17(2)6-11(19)20)12-9(4-10(7)18(23)24)15-13(21)14(22)16-12/h4H,3,5-6H2,1-2H3,(H,15,21)(H,16,22)(H,19,20)
InChIKeyJASCMFDYTJFEAR-UHFFFAOYSA-N
MW336.30 g/mol
LogP0.20
Rot. Bonds6

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

2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid (PubChem CID 10382357) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid
PubChem CID10382357
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid
SMILESCCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN(C)CC(=O)O
InChIInChI=1S/C14H16N4O6/c1-3-7-8(5-17(2)6-11(19)20)12-9(4-10(7)18(23)24)15-13(21)14(22)16-12/h4H,3,5-6H2,1-2H3,(H,15,21)(H,16,22)(H,19,20)
InChIKeyJASCMFDYTJFEAR-UHFFFAOYSA-N
XLogP0.20
TPSA149.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 50.20
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-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid (CID 10382357) is 2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid is CCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CN(C)CC(=O)O.
What is the InChIKey of 2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid?
The InChIKey is JASCMFDYTJFEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-3-7-8(5-17(2)6-11(19)20)12-9(4-10(7)18(23)24)15-13(21)14(22)16-12/h4H,3,5-6H2,1-2H3,(H,15,21)(H,16,22)(H,19,20).
What are the key properties of 2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid?
2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid has a molecular weight of 336.30 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 10382357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).