butyl 3-oxo-4H-quinoxaline-6-carboxylate

C13H14N2O3 — CID 130220799

IUPACbutyl 3-oxo-4H-quinoxaline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2ncc(=O)[nH]c2c1
InChIInChI=1S/C13H14N2O3/c1-2-3-6-18-13(17)9-4-5-10-11(7-9)15-12(16)8-14-10/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyAPRJFNNFVNCZTN-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.88
Rot. Bonds4

About butyl 3-oxo-4H-quinoxaline-6-carboxylate

butyl 3-oxo-4H-quinoxaline-6-carboxylate (PubChem CID 130220799) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is butyl 3-oxo-4H-quinoxaline-6-carboxylate.

Molecular Properties

Compound Namebutyl 3-oxo-4H-quinoxaline-6-carboxylate
PubChem CID130220799
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namebutyl 3-oxo-4H-quinoxaline-6-carboxylate
SMILESCCCCOC(=O)c1ccc2ncc(=O)[nH]c2c1
InChIInChI=1S/C13H14N2O3/c1-2-3-6-18-13(17)9-4-5-10-11(7-9)15-12(16)8-14-10/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyAPRJFNNFVNCZTN-UHFFFAOYSA-N
XLogP1.88
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 3H-benzimidazole-5-carboxylate
CID 149159122
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
butane;7-methoxy-1H-quinoxalin-2-one
CID 143376014
butyl quinoline-3-carboxylate
CID 54753708
(111C)butyl benzoate
CID 11994383
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
butyl 3-carbamoylbenzoate
CID 112725414
3-methoxypropyl 3H-benzimidazole-5-carboxylate
CID 126834067
butyl benzoate;hexyl benzoate
CID 22163024
butyl 2-dodecyl-1H-indole-6-carboxylate
CID 12799939
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of butyl 3-oxo-4H-quinoxaline-6-carboxylate?
The IUPAC name of butyl 3-oxo-4H-quinoxaline-6-carboxylate (CID 130220799) is butyl 3-oxo-4H-quinoxaline-6-carboxylate.
What is the SMILES notation for butyl 3-oxo-4H-quinoxaline-6-carboxylate?
The canonical SMILES for butyl 3-oxo-4H-quinoxaline-6-carboxylate is CCCCOC(=O)c1ccc2ncc(=O)[nH]c2c1.
What is the InChIKey of butyl 3-oxo-4H-quinoxaline-6-carboxylate?
The InChIKey is APRJFNNFVNCZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-3-6-18-13(17)9-4-5-10-11(7-9)15-12(16)8-14-10/h4-5,7-8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of butyl 3-oxo-4H-quinoxaline-6-carboxylate?
butyl 3-oxo-4H-quinoxaline-6-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxo-4H-quinoxaline-6-carboxylate is sourced from PubChem (CID 130220799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).