1-isocyanato-4-(methoxymethyl)benzene

C9H9NO2 — CID 88827214

IUPAC1-isocyanato-4-(methoxymethyl)benzene
SMILESCOCc1ccc(N=C=O)cc1
InChIInChI=1S/C9H9NO2/c1-12-6-8-2-4-9(5-3-8)10-7-11/h2-5H,6H2,1H3
InChIKeyLRSPIUJTWKODRK-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.80
Rot. Bonds3

About 1-isocyanato-4-(methoxymethyl)benzene

1-isocyanato-4-(methoxymethyl)benzene (PubChem CID 88827214) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-isocyanato-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(methoxymethyl)benzene
PubChem CID88827214
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1-isocyanato-4-(methoxymethyl)benzene
SMILESCOCc1ccc(N=C=O)cc1
InChIInChI=1S/C9H9NO2/c1-12-6-8-2-4-9(5-3-8)10-7-11/h2-5H,6H2,1H3
InChIKeyLRSPIUJTWKODRK-UHFFFAOYSA-N
XLogP1.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-isocyanato-4-(methoxymethyl)benzene?
The IUPAC name of 1-isocyanato-4-(methoxymethyl)benzene (CID 88827214) is 1-isocyanato-4-(methoxymethyl)benzene.
What is the SMILES notation for 1-isocyanato-4-(methoxymethyl)benzene?
The canonical SMILES for 1-isocyanato-4-(methoxymethyl)benzene is COCc1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-(methoxymethyl)benzene?
The InChIKey is LRSPIUJTWKODRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-12-6-8-2-4-9(5-3-8)10-7-11/h2-5H,6H2,1H3.
What are the key properties of 1-isocyanato-4-(methoxymethyl)benzene?
1-isocyanato-4-(methoxymethyl)benzene has a molecular weight of 163.18 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(methoxymethyl)benzene is sourced from PubChem (CID 88827214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).