5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium

C14H12N2O3 — CID 71452042

IUPAC5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILESCc1ccc(COc2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C14H12N2O3/c1-10-2-4-11(5-3-10)9-18-12-6-7-14-13(8-12)15-19-16(14)17/h2-8H,9H2,1H3
InChIKeyRQWPTNPKQOHPAS-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.35
Rot. Bonds3

About 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium

5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium (PubChem CID 71452042) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
PubChem CID71452042
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILESCc1ccc(COc2ccc3c(c2)no[n+]3[O-])cc1
InChIInChI=1S/C14H12N2O3/c1-10-2-4-11(5-3-10)9-18-12-6-7-14-13(8-12)15-19-16(14)17/h2-8H,9H2,1H3
InChIKeyRQWPTNPKQOHPAS-UHFFFAOYSA-N
XLogP2.35
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
1-(bromomethyl)-4-[(4-methylphenyl)methoxy]benzene
CID 22983698
3-(2-bromoethyl)-6-[(4-methylphenyl)methoxy]-1,2-benzoxazole
CID 39097643
2-[5-[(4-methylphenyl)methoxy]-1,2-benzoxazol-3-yl]ethanol
CID 39097186
4-[[4-[(4-methylphenyl)methoxy]phenyl]methoxymethyl]pyridine
CID 23399976
1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 60627875
[3-[(4-methylphenyl)methoxy]phenyl]hydrazine
CID 82081357
4-[(4-ethylphenoxy)methyl]-1,2-bis[(4-methylphenyl)methoxy]benzene
CID 58627131
trimethyl-[(4-methylphenyl)methoxy]silane
CID 13063937
5-[(4-methylphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 153469802
N-methyl-6-[(4-methylphenyl)methoxy]-1,3-benzothiazol-2-amine
CID 82548439
trifluoro-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]boranuide
CID 65202804

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium (CID 71452042) is 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium is Cc1ccc(COc2ccc3c(c2)no[n+]3[O-])cc1.
What is the InChIKey of 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The InChIKey is RQWPTNPKQOHPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-10-2-4-11(5-3-10)9-18-12-6-7-14-13(8-12)15-19-16(14)17/h2-8H,9H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium has a molecular weight of 256.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 71452042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).