4-amino-4-(4-methylphenyl)dioxetan-3-ol

C9H11NO3 — CID 88900744

IUPAC4-amino-4-(4-methylphenyl)dioxetan-3-ol
SMILESCc1ccc(C2(N)OOC2O)cc1
InChIInChI=1S/C9H11NO3/c1-6-2-4-7(5-3-6)9(10)8(11)12-13-9/h2-5,8,11H,10H2,1H3
InChIKeyBGXCAHWWGSLXNS-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.39
Rot. Bonds1

About 4-amino-4-(4-methylphenyl)dioxetan-3-ol

4-amino-4-(4-methylphenyl)dioxetan-3-ol (PubChem CID 88900744) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-amino-4-(4-methylphenyl)dioxetan-3-ol.

Molecular Properties

Compound Name4-amino-4-(4-methylphenyl)dioxetan-3-ol
PubChem CID88900744
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-amino-4-(4-methylphenyl)dioxetan-3-ol
SMILESCc1ccc(C2(N)OOC2O)cc1
InChIInChI=1S/C9H11NO3/c1-6-2-4-7(5-3-6)9(10)8(11)12-13-9/h2-5,8,11H,10H2,1H3
InChIKeyBGXCAHWWGSLXNS-UHFFFAOYSA-N
XLogP0.39
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-methylphenyl)dioxetan-3-ol?
The IUPAC name of 4-amino-4-(4-methylphenyl)dioxetan-3-ol (CID 88900744) is 4-amino-4-(4-methylphenyl)dioxetan-3-ol.
What is the SMILES notation for 4-amino-4-(4-methylphenyl)dioxetan-3-ol?
The canonical SMILES for 4-amino-4-(4-methylphenyl)dioxetan-3-ol is Cc1ccc(C2(N)OOC2O)cc1.
What is the InChIKey of 4-amino-4-(4-methylphenyl)dioxetan-3-ol?
The InChIKey is BGXCAHWWGSLXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-6-2-4-7(5-3-6)9(10)8(11)12-13-9/h2-5,8,11H,10H2,1H3.
What are the key properties of 4-amino-4-(4-methylphenyl)dioxetan-3-ol?
4-amino-4-(4-methylphenyl)dioxetan-3-ol has a molecular weight of 181.19 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-methylphenyl)dioxetan-3-ol is sourced from PubChem (CID 88900744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).