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

C14H16BrN3O4 — CID 67801259

IUPAC2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid
SMILESCCc1c(Br)cc2[nH]c(=O)c(=O)[nH]c2c1CCNCC(=O)O
InChIInChI=1S/C14H16BrN3O4/c1-2-7-8(3-4-16-6-11(19)20)12-10(5-9(7)15)17-13(21)14(22)18-12/h5,16H,2-4,6H2,1H3,(H,17,21)(H,18,22)(H,19,20)
InChIKeyQPSMKJJSAZMNSA-UHFFFAOYSA-N
MW370.20 g/mol
LogP0.76
Rot. Bonds6

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

2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid (PubChem CID 67801259) has the molecular formula C14H16BrN3O4 and a molecular weight of 370.20 g/mol. Its IUPAC name is 2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid
PubChem CID67801259
Molecular FormulaC14H16BrN3O4
Molecular Weight370.20 g/mol
Exact Mass369.03
IUPAC Name2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid
SMILESCCc1c(Br)cc2[nH]c(=O)c(=O)[nH]c2c1CCNCC(=O)O
InChIInChI=1S/C14H16BrN3O4/c1-2-7-8(3-4-16-6-11(19)20)12-10(5-9(7)15)17-13(21)14(22)18-12/h5,16H,2-4,6H2,1H3,(H,17,21)(H,18,22)(H,19,20)
InChIKeyQPSMKJJSAZMNSA-UHFFFAOYSA-N
XLogP0.76
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid?
The IUPAC name of 2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid (CID 67801259) is 2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid.
What is the SMILES notation for 2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid?
The canonical SMILES for 2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid is CCc1c(Br)cc2[nH]c(=O)c(=O)[nH]c2c1CCNCC(=O)O.
What is the InChIKey of 2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid?
The InChIKey is QPSMKJJSAZMNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O4/c1-2-7-8(3-4-16-6-11(19)20)12-10(5-9(7)15)17-13(21)14(22)18-12/h5,16H,2-4,6H2,1H3,(H,17,21)(H,18,22)(H,19,20).
What are the key properties of 2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid?
2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid has a molecular weight of 370.20 g/mol, XLogP of 0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-bromo-6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)ethylamino]acetic acid is sourced from PubChem (CID 67801259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).