ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide

C14H15BrN4O4 — CID 157189424

IUPACethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide
SMILESCCOC(=O)C(=O)[n+]1c(N)c(C(N)=O)nc2c(C)cccc21.[Br-]
InChIInChI=1S/C14H14N4O4.BrH/c1-3-22-14(21)13(20)18-8-6-4-5-7(2)9(8)17-10(11(18)15)12(16)19;/h4-6,15H,3H2,1-2H3,(H2,16,19);1H
InChIKeyAPNBRBPQORPWGI-UHFFFAOYSA-N
MW383.20 g/mol
LogP-3.28
Rot. Bonds2

About ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide

ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide (PubChem CID 157189424) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide.

Molecular Properties

Compound Nameethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide
PubChem CID157189424
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC Nameethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide
SMILESCCOC(=O)C(=O)[n+]1c(N)c(C(N)=O)nc2c(C)cccc21.[Br-]
InChIInChI=1S/C14H14N4O4.BrH/c1-3-22-14(21)13(20)18-8-6-4-5-7(2)9(8)17-10(11(18)15)12(16)19;/h4-6,15H,3H2,1-2H3,(H2,16,19);1H
InChIKeyAPNBRBPQORPWGI-UHFFFAOYSA-N
XLogP-3.28
TPSA129.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 5-3.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide?
The IUPAC name of ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide (CID 157189424) is ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide.
What is the SMILES notation for ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide?
The canonical SMILES for ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide is CCOC(=O)C(=O)[n+]1c(N)c(C(N)=O)nc2c(C)cccc21.[Br-].
What is the InChIKey of ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide?
The InChIKey is APNBRBPQORPWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4.BrH/c1-3-22-14(21)13(20)18-8-6-4-5-7(2)9(8)17-10(11(18)15)12(16)19;/h4-6,15H,3H2,1-2H3,(H2,16,19);1H.
What are the key properties of ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide?
ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide has a molecular weight of 383.20 g/mol, XLogP of -3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-3-carbamoyl-5-methylquinoxalin-1-ium-1-yl)-2-oxoacetate bromide is sourced from PubChem (CID 157189424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).