1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene

C8H11NO3 — CID 163677763

IUPAC1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene
SMILESCc1ccc(CO[NH+]([O-])O)cc1
InChIInChI=1S/C8H11NO3/c1-7-2-4-8(5-3-7)6-12-9(10)11/h2-5,9-10H,6H2,1H3
InChIKeyJIENBSSJRLOINW-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.20
Rot. Bonds3

About 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene

1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene (PubChem CID 163677763) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene
PubChem CID163677763
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene
SMILESCc1ccc(CO[NH+]([O-])O)cc1
InChIInChI=1S/C8H11NO3/c1-7-2-4-8(5-3-7)6-12-9(10)11/h2-5,9-10H,6H2,1H3
InChIKeyJIENBSSJRLOINW-UHFFFAOYSA-N
XLogP0.20
TPSA56.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene?
The IUPAC name of 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene (CID 163677763) is 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene.
What is the SMILES notation for 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene?
The canonical SMILES for 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene is Cc1ccc(CO[NH+]([O-])O)cc1.
What is the InChIKey of 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene?
The InChIKey is JIENBSSJRLOINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-7-2-4-8(5-3-7)6-12-9(10)11/h2-5,9-10H,6H2,1H3.
What are the key properties of 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene?
1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene has a molecular weight of 169.18 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[hydroxy(oxido)azaniumyl]oxymethyl]-4-methylbenzene is sourced from PubChem (CID 163677763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).