(3-isocyanatophenyl)methyl acetate

C10H9NO3 — CID 15289353

IUPAC(3-isocyanatophenyl)methyl acetate
SMILESCC(=O)OCc1cccc(N=C=O)c1
InChIInChI=1S/C10H9NO3/c1-8(13)14-6-9-3-2-4-10(5-9)11-7-12/h2-5H,6H2,1H3
InChIKeyLVNIOIGHIXCCFW-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.72
Rot. Bonds3

About (3-isocyanatophenyl)methyl acetate

(3-isocyanatophenyl)methyl acetate (PubChem CID 15289353) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is (3-isocyanatophenyl)methyl acetate.

Molecular Properties

Compound Name(3-isocyanatophenyl)methyl acetate
PubChem CID15289353
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name(3-isocyanatophenyl)methyl acetate
SMILESCC(=O)OCc1cccc(N=C=O)c1
InChIInChI=1S/C10H9NO3/c1-8(13)14-6-9-3-2-4-10(5-9)11-7-12/h2-5H,6H2,1H3
InChIKeyLVNIOIGHIXCCFW-UHFFFAOYSA-N
XLogP1.72
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-isocyanatophenyl)methyl acetate?
The IUPAC name of (3-isocyanatophenyl)methyl acetate (CID 15289353) is (3-isocyanatophenyl)methyl acetate.
What is the SMILES notation for (3-isocyanatophenyl)methyl acetate?
The canonical SMILES for (3-isocyanatophenyl)methyl acetate is CC(=O)OCc1cccc(N=C=O)c1.
What is the InChIKey of (3-isocyanatophenyl)methyl acetate?
The InChIKey is LVNIOIGHIXCCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-8(13)14-6-9-3-2-4-10(5-9)11-7-12/h2-5H,6H2,1H3.
What are the key properties of (3-isocyanatophenyl)methyl acetate?
(3-isocyanatophenyl)methyl acetate has a molecular weight of 191.19 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyanatophenyl)methyl acetate is sourced from PubChem (CID 15289353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).