3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one

C15H18NO2+ — CID 20783606

IUPAC3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one
SMILESCc1ccc2oc(=O)[n+](C3CCCCC3)cc2c1
InChIInChI=1S/C15H18NO2/c1-11-7-8-14-12(9-11)10-16(15(17)18-14)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3/q+1
InChIKeyKAQKXXJWBHLXOO-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.89
Rot. Bonds1

About 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one

3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one (PubChem CID 20783606) has the molecular formula C15H18NO2+ and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one.

Molecular Properties

Compound Name3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one
PubChem CID20783606
Molecular FormulaC15H18NO2+
Molecular Weight244.31 g/mol
Exact Mass244.13
IUPAC Name3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one
SMILESCc1ccc2oc(=O)[n+](C3CCCCC3)cc2c1
InChIInChI=1S/C15H18NO2/c1-11-7-8-14-12(9-11)10-16(15(17)18-14)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3/q+1
InChIKeyKAQKXXJWBHLXOO-UHFFFAOYSA-N
XLogP2.89
TPSA34.09 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1-(5-methyl-1-benzofuran-2-yl)ethanol
CID 114795009
2-cyclohexyl-3-methylisoquinolin-2-ium
CID 53315745
N-cyclopentyl-5-methyl-1-benzofuran-2-carboxamide
CID 17015654
N-methyl-2-(5-methyl-1-benzofuran-2-yl)cycloheptan-1-amine
CID 114732936
N-[(5-methyl-1-benzofuran-2-yl)methyl]cyclohexanecarboxamide
CID 166158839
[2-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 114736859
[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 116639875
6-methylchromen-2-one;sulfuryl dichloride
CID 174587429
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 66261699
5-cyclohexyl-3-(5-methyl-1-benzofuran-2-yl)-1H-1,2,4-triazole
CID 63549541
N,5-dimethyl-1-benzofuran-2-amine
CID 123740126
N-(2-aminoethyl)-N-cyclopentyl-5-methyl-1-benzofuran-2-carboxamide
CID 63753713

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one?
The IUPAC name of 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one (CID 20783606) is 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one.
What is the SMILES notation for 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one?
The canonical SMILES for 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one is Cc1ccc2oc(=O)[n+](C3CCCCC3)cc2c1.
What is the InChIKey of 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one?
The InChIKey is KAQKXXJWBHLXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO2/c1-11-7-8-14-12(9-11)10-16(15(17)18-14)13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3/q+1.
What are the key properties of 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one?
3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one has a molecular weight of 244.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-methyl-1,3-benzoxazin-3-ium-2-one is sourced from PubChem (CID 20783606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).