N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

C14H17N3O3 — CID 13171340

IUPACN-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCCC(C)NC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C14H17N3O3/c1-4-9(2)15-14(18)13-10(3)16(19)11-7-5-6-8-12(11)17(13)20/h5-9H,4H2,1-3H3,(H,15,18)
InChIKeyKYOVEKLBZULCCS-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.74
Rot. Bonds3

About N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide

N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (PubChem CID 13171340) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
PubChem CID13171340
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide
SMILESCCC(C)NC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C14H17N3O3/c1-4-9(2)15-14(18)13-10(3)16(19)11-7-5-6-8-12(11)17(13)20/h5-9H,4H2,1-3H3,(H,15,18)
InChIKeyKYOVEKLBZULCCS-UHFFFAOYSA-N
XLogP1.74
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The IUPAC name of N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide (CID 13171340) is N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The canonical SMILES for N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is CCC(C)NC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
The InChIKey is KYOVEKLBZULCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-4-9(2)15-14(18)13-10(3)16(19)11-7-5-6-8-12(11)17(13)20/h5-9H,4H2,1-3H3,(H,15,18).
What are the key properties of N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide?
N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxamide is sourced from PubChem (CID 13171340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).