1-ethoxy-2-(isocyanatomethyl)benzene

C10H11NO2 — CID 4638356

IUPAC1-ethoxy-2-(isocyanatomethyl)benzene
SMILESCCOc1ccccc1CN=C=O
InChIInChI=1S/C10H11NO2/c1-2-13-10-6-4-3-5-9(10)7-11-8-12/h3-6H,2,7H2,1H3
InChIKeyOSZCTNHVFQDBBY-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.92
Rot. Bonds4

About 1-ethoxy-2-(isocyanatomethyl)benzene

1-ethoxy-2-(isocyanatomethyl)benzene (PubChem CID 4638356) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-ethoxy-2-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2-(isocyanatomethyl)benzene
PubChem CID4638356
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-ethoxy-2-(isocyanatomethyl)benzene
SMILESCCOc1ccccc1CN=C=O
InChIInChI=1S/C10H11NO2/c1-2-13-10-6-4-3-5-9(10)7-11-8-12/h3-6H,2,7H2,1H3
InChIKeyOSZCTNHVFQDBBY-UHFFFAOYSA-N
XLogP1.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.92
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-ethoxy-2-(isocyanatomethyl)benzene?
The IUPAC name of 1-ethoxy-2-(isocyanatomethyl)benzene (CID 4638356) is 1-ethoxy-2-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-ethoxy-2-(isocyanatomethyl)benzene?
The canonical SMILES for 1-ethoxy-2-(isocyanatomethyl)benzene is CCOc1ccccc1CN=C=O.
What is the InChIKey of 1-ethoxy-2-(isocyanatomethyl)benzene?
The InChIKey is OSZCTNHVFQDBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-13-10-6-4-3-5-9(10)7-11-8-12/h3-6H,2,7H2,1H3.
What are the key properties of 1-ethoxy-2-(isocyanatomethyl)benzene?
1-ethoxy-2-(isocyanatomethyl)benzene has a molecular weight of 177.20 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-(isocyanatomethyl)benzene is sourced from PubChem (CID 4638356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).