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

C14H16N4O6 — CID 70138915

IUPAC2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid
SMILESCCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CCNCC(=O)O
InChIInChI=1S/C14H16N4O6/c1-2-7-8(3-4-15-6-11(19)20)12-9(5-10(7)18(23)24)16-13(21)14(22)17-12/h5,15H,2-4,6H2,1H3,(H,16,21)(H,17,22)(H,19,20)
InChIKeyPAKFKOZNKJUMOW-UHFFFAOYSA-N
MW336.30 g/mol
LogP-0.10
Rot. Bonds7

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

2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid (PubChem CID 70138915) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid
PubChem CID70138915
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid
SMILESCCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CCNCC(=O)O
InChIInChI=1S/C14H16N4O6/c1-2-7-8(3-4-15-6-11(19)20)12-9(5-10(7)18(23)24)16-13(21)14(22)17-12/h5,15H,2-4,6H2,1H3,(H,16,21)(H,17,22)(H,19,20)
InChIKeyPAKFKOZNKJUMOW-UHFFFAOYSA-N
XLogP-0.10
TPSA158.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid?
The IUPAC name of 2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid (CID 70138915) is 2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid.
What is the SMILES notation for 2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid?
The canonical SMILES for 2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid is CCc1c([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c2c1CCNCC(=O)O.
What is the InChIKey of 2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid?
The InChIKey is PAKFKOZNKJUMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-2-7-8(3-4-15-6-11(19)20)12-9(5-10(7)18(23)24)16-13(21)14(22)17-12/h5,15H,2-4,6H2,1H3,(H,16,21)(H,17,22)(H,19,20).
What are the key properties of 2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid?
2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid has a molecular weight of 336.30 g/mol, XLogP of -0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethyl-7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid is sourced from PubChem (CID 70138915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).