(5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone

C14H17NO3 — CID 10263990

IUPAC(5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone
SMILESCCCCC1CC(C(=O)c2ccccc2)=[N+]([O-])O1
InChIInChI=1S/C14H17NO3/c1-2-3-9-12-10-13(15(17)18-12)14(16)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKeyBDLOMWSOOWZZER-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.71
Rot. Bonds5

About (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone

(5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone (PubChem CID 10263990) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone
PubChem CID10263990
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone
SMILESCCCCC1CC(C(=O)c2ccccc2)=[N+]([O-])O1
InChIInChI=1S/C14H17NO3/c1-2-3-9-12-10-13(15(17)18-12)14(16)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKeyBDLOMWSOOWZZER-UHFFFAOYSA-N
XLogP2.71
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone?
The IUPAC name of (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone (CID 10263990) is (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone.
What is the SMILES notation for (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone?
The canonical SMILES for (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone is CCCCC1CC(C(=O)c2ccccc2)=[N+]([O-])O1.
What is the InChIKey of (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone?
The InChIKey is BDLOMWSOOWZZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-3-9-12-10-13(15(17)18-12)14(16)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3.
What are the key properties of (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone?
(5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone has a molecular weight of 247.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-yl)-phenylmethanone is sourced from PubChem (CID 10263990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).