5-isocyanato-1,2,3-trimethoxybenzene

C10H11NO4 — CID 517766

IUPAC5-isocyanato-1,2,3-trimethoxybenzene
SMILESCOc1cc(N=C=O)cc(OC)c1OC
InChIInChI=1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3
InChIKeyMJJXWPHZDBIHIM-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.68
Rot. Bonds4

About 5-isocyanato-1,2,3-trimethoxybenzene

5-isocyanato-1,2,3-trimethoxybenzene (PubChem CID 517766) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 5-isocyanato-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-isocyanato-1,2,3-trimethoxybenzene
PubChem CID517766
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name5-isocyanato-1,2,3-trimethoxybenzene
SMILESCOc1cc(N=C=O)cc(OC)c1OC
InChIInChI=1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3
InChIKeyMJJXWPHZDBIHIM-UHFFFAOYSA-N
XLogP1.68
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.68
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 5-isocyanato-1,2,3-trimethoxybenzene?
The IUPAC name of 5-isocyanato-1,2,3-trimethoxybenzene (CID 517766) is 5-isocyanato-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-isocyanato-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-isocyanato-1,2,3-trimethoxybenzene is COc1cc(N=C=O)cc(OC)c1OC.
What is the InChIKey of 5-isocyanato-1,2,3-trimethoxybenzene?
The InChIKey is MJJXWPHZDBIHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3.
What are the key properties of 5-isocyanato-1,2,3-trimethoxybenzene?
5-isocyanato-1,2,3-trimethoxybenzene has a molecular weight of 209.20 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-1,2,3-trimethoxybenzene is sourced from PubChem (CID 517766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).