1-isocyanato-3,5-dimethoxybenzene

C9H9NO3 — CID 2736200

IUPAC1-isocyanato-3,5-dimethoxybenzene
SMILESCOc1cc(N=C=O)cc(OC)c1
InChIInChI=1S/C9H9NO3/c1-12-8-3-7(10-6-11)4-9(5-8)13-2/h3-5H,1-2H3
InChIKeyLEKQOUWMYSIQII-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.67
Rot. Bonds3

About 1-isocyanato-3,5-dimethoxybenzene

1-isocyanato-3,5-dimethoxybenzene (PubChem CID 2736200) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 1-isocyanato-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-isocyanato-3,5-dimethoxybenzene
PubChem CID2736200
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name1-isocyanato-3,5-dimethoxybenzene
SMILESCOc1cc(N=C=O)cc(OC)c1
InChIInChI=1S/C9H9NO3/c1-12-8-3-7(10-6-11)4-9(5-8)13-2/h3-5H,1-2H3
InChIKeyLEKQOUWMYSIQII-UHFFFAOYSA-N
XLogP1.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.67
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 1-isocyanato-3,5-dimethoxybenzene?
The IUPAC name of 1-isocyanato-3,5-dimethoxybenzene (CID 2736200) is 1-isocyanato-3,5-dimethoxybenzene.
What is the SMILES notation for 1-isocyanato-3,5-dimethoxybenzene?
The canonical SMILES for 1-isocyanato-3,5-dimethoxybenzene is COc1cc(N=C=O)cc(OC)c1.
What is the InChIKey of 1-isocyanato-3,5-dimethoxybenzene?
The InChIKey is LEKQOUWMYSIQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-12-8-3-7(10-6-11)4-9(5-8)13-2/h3-5H,1-2H3.
What are the key properties of 1-isocyanato-3,5-dimethoxybenzene?
1-isocyanato-3,5-dimethoxybenzene has a molecular weight of 179.17 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3,5-dimethoxybenzene is sourced from PubChem (CID 2736200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).