isocyanatomethoxymethylbenzene

C9H9NO2 — CID 59567465

IUPACisocyanatomethoxymethylbenzene
SMILESO=C=NCOCc1ccccc1
InChIInChI=1S/C9H9NO2/c11-7-10-8-12-6-9-4-2-1-3-5-9/h1-5H,6,8H2
InChIKeyFZJUACHCNQLZNP-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.50
Rot. Bonds4

About isocyanatomethoxymethylbenzene

isocyanatomethoxymethylbenzene (PubChem CID 59567465) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is isocyanatomethoxymethylbenzene.

Molecular Properties

Compound Nameisocyanatomethoxymethylbenzene
PubChem CID59567465
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Nameisocyanatomethoxymethylbenzene
SMILESO=C=NCOCc1ccccc1
InChIInChI=1S/C9H9NO2/c11-7-10-8-12-6-9-4-2-1-3-5-9/h1-5H,6,8H2
InChIKeyFZJUACHCNQLZNP-UHFFFAOYSA-N
XLogP1.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanatomethoxymethylbenzene?
The IUPAC name of isocyanatomethoxymethylbenzene (CID 59567465) is isocyanatomethoxymethylbenzene.
What is the SMILES notation for isocyanatomethoxymethylbenzene?
The canonical SMILES for isocyanatomethoxymethylbenzene is O=C=NCOCc1ccccc1.
What is the InChIKey of isocyanatomethoxymethylbenzene?
The InChIKey is FZJUACHCNQLZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-7-10-8-12-6-9-4-2-1-3-5-9/h1-5H,6,8H2.
What are the key properties of isocyanatomethoxymethylbenzene?
isocyanatomethoxymethylbenzene has a molecular weight of 163.18 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethoxymethylbenzene is sourced from PubChem (CID 59567465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).