3,4,5-triethoxybenzoyl isocyanate

C14H17NO5 — CID 103513036

IUPAC3,4,5-triethoxybenzoyl isocyanate
SMILESCCOc1cc(C(=O)N=C=O)cc(OCC)c1OCC
InChIInChI=1S/C14H17NO5/c1-4-18-11-7-10(14(17)15-9-16)8-12(19-5-2)13(11)20-6-3/h7-8H,4-6H2,1-3H3
InChIKeyPQQIZPMBSPDVSI-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.36
Rot. Bonds7

About 3,4,5-triethoxybenzoyl isocyanate

3,4,5-triethoxybenzoyl isocyanate (PubChem CID 103513036) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3,4,5-triethoxybenzoyl isocyanate.

Molecular Properties

Compound Name3,4,5-triethoxybenzoyl isocyanate
PubChem CID103513036
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3,4,5-triethoxybenzoyl isocyanate
SMILESCCOc1cc(C(=O)N=C=O)cc(OCC)c1OCC
InChIInChI=1S/C14H17NO5/c1-4-18-11-7-10(14(17)15-9-16)8-12(19-5-2)13(11)20-6-3/h7-8H,4-6H2,1-3H3
InChIKeyPQQIZPMBSPDVSI-UHFFFAOYSA-N
XLogP2.36
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,4,5-triethoxybenzoyl isocyanate?
The IUPAC name of 3,4,5-triethoxybenzoyl isocyanate (CID 103513036) is 3,4,5-triethoxybenzoyl isocyanate.
What is the SMILES notation for 3,4,5-triethoxybenzoyl isocyanate?
The canonical SMILES for 3,4,5-triethoxybenzoyl isocyanate is CCOc1cc(C(=O)N=C=O)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxybenzoyl isocyanate?
The InChIKey is PQQIZPMBSPDVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-18-11-7-10(14(17)15-9-16)8-12(19-5-2)13(11)20-6-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 3,4,5-triethoxybenzoyl isocyanate?
3,4,5-triethoxybenzoyl isocyanate has a molecular weight of 279.29 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxybenzoyl isocyanate is sourced from PubChem (CID 103513036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).