5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one

C18H17N3O — CID 69328873

IUPAC5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one
SMILESC=CC(N)c1cccc2[nH]c(=O)c(Cc3ccccc3)nc12
InChIInChI=1S/C18H17N3O/c1-2-14(19)13-9-6-10-15-17(13)20-16(18(22)21-15)11-12-7-4-3-5-8-12/h2-10,14H,1,11,19H2,(H,21,22)
InChIKeyFCIHACRFPYNNRR-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.70
Rot. Bonds4

About 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one

5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one (PubChem CID 69328873) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one
PubChem CID69328873
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one
SMILESC=CC(N)c1cccc2[nH]c(=O)c(Cc3ccccc3)nc12
InChIInChI=1S/C18H17N3O/c1-2-14(19)13-9-6-10-15-17(13)20-16(18(22)21-15)11-12-7-4-3-5-8-12/h2-10,14H,1,11,19H2,(H,21,22)
InChIKeyFCIHACRFPYNNRR-UHFFFAOYSA-N
XLogP2.70
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one?
The IUPAC name of 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one (CID 69328873) is 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one.
What is the SMILES notation for 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one?
The canonical SMILES for 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one is C=CC(N)c1cccc2[nH]c(=O)c(Cc3ccccc3)nc12.
What is the InChIKey of 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one?
The InChIKey is FCIHACRFPYNNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-2-14(19)13-9-6-10-15-17(13)20-16(18(22)21-15)11-12-7-4-3-5-8-12/h2-10,14H,1,11,19H2,(H,21,22).
What are the key properties of 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one?
5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoprop-2-enyl)-3-benzyl-1H-quinoxalin-2-one is sourced from PubChem (CID 69328873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).