3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium

C14H15NO3 — CID 135073460

IUPAC3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
SMILESCOc1ccc(C2O[N+]([O-])=C3CCCC=C32)cc1
InChIInChI=1S/C14H15NO3/c1-17-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(16)18-14/h4,6-9,14H,2-3,5H2,1H3
InChIKeyCIEQIMJJMWAFSG-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.74
Rot. Bonds2

About 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium

3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium (PubChem CID 135073460) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
PubChem CID135073460
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
SMILESCOc1ccc(C2O[N+]([O-])=C3CCCC=C32)cc1
InChIInChI=1S/C14H15NO3/c1-17-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(16)18-14/h4,6-9,14H,2-3,5H2,1H3
InChIKeyCIEQIMJJMWAFSG-UHFFFAOYSA-N
XLogP2.74
TPSA44.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium
CID 102289259
6-ethoxy-4-(4-methoxyphenyl)-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium
CID 72956818
(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium
CID 10379420
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
CID 134695221
1-[(1R)-2-iodocyclopent-2-en-1-yl]-4-methoxybenzene
CID 101343344
6-[(2S,5S)-5-(4-methoxyphenyl)-2,5-dihydrofuran-2-yl]-3,4-dihydro-2H-pyran
CID 11379890
2-methoxy-5-methyl-8,9-dihydro-7H-benzo[7]annulene
CID 13275751
6-(4-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyran
CID 102424469
4-(4-methoxyphenyl)-1,2-oxazolidine
CID 105438001
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
bromomethane;1-cyclopentyl-4-methoxybenzene
CID 160663013

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
The IUPAC name of 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium (CID 135073460) is 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium is COc1ccc(C2O[N+]([O-])=C3CCCC=C32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
The InChIKey is CIEQIMJJMWAFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-17-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(16)18-14/h4,6-9,14H,2-3,5H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium?
3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium has a molecular weight of 245.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium is sourced from PubChem (CID 135073460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).