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

C14H17N3O4 — CID 10779916

IUPAC2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid
SMILESCCc1ccc2[nH]c(=O)c(=O)[nH]c2c1CN(C)CC(=O)O
InChIInChI=1S/C14H17N3O4/c1-3-8-4-5-10-12(16-14(21)13(20)15-10)9(8)6-17(2)7-11(18)19/h4-5H,3,6-7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)
InChIKeyDTYZQSMIWTZNMF-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.30
Rot. Bonds5

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

2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid (PubChem CID 10779916) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid
PubChem CID10779916
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid
SMILESCCc1ccc2[nH]c(=O)c(=O)[nH]c2c1CN(C)CC(=O)O
InChIInChI=1S/C14H17N3O4/c1-3-8-4-5-10-12(16-14(21)13(20)15-10)9(8)6-17(2)7-11(18)19/h4-5H,3,6-7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19)
InChIKeyDTYZQSMIWTZNMF-UHFFFAOYSA-N
XLogP0.30
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid (CID 10779916) is 2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid is CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1CN(C)CC(=O)O.
What is the InChIKey of 2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid?
The InChIKey is DTYZQSMIWTZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-8-4-5-10-12(16-14(21)13(20)15-10)9(8)6-17(2)7-11(18)19/h4-5H,3,6-7H2,1-2H3,(H,15,20)(H,16,21)(H,18,19).
What are the key properties of 2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid?
2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 10779916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).