1-isocyanato-2-methoxy-4-methylbenzene

C9H9NO2 — CID 83914284

IUPAC1-isocyanato-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1N=C=O
InChIInChI=1S/C9H9NO2/c1-7-3-4-8(10-6-11)9(5-7)12-2/h3-5H,1-2H3
InChIKeyXAUHPLSATVSUHQ-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.97
Rot. Bonds2

About 1-isocyanato-2-methoxy-4-methylbenzene

1-isocyanato-2-methoxy-4-methylbenzene (PubChem CID 83914284) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-isocyanato-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-isocyanato-2-methoxy-4-methylbenzene
PubChem CID83914284
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1-isocyanato-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1N=C=O
InChIInChI=1S/C9H9NO2/c1-7-3-4-8(10-6-11)9(5-7)12-2/h3-5H,1-2H3
InChIKeyXAUHPLSATVSUHQ-UHFFFAOYSA-N
XLogP1.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.97
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-isocyanato-2-methoxy-4-methylbenzene?
The IUPAC name of 1-isocyanato-2-methoxy-4-methylbenzene (CID 83914284) is 1-isocyanato-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-isocyanato-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-isocyanato-2-methoxy-4-methylbenzene is COc1cc(C)ccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-methoxy-4-methylbenzene?
The InChIKey is XAUHPLSATVSUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-7-3-4-8(10-6-11)9(5-7)12-2/h3-5H,1-2H3.
What are the key properties of 1-isocyanato-2-methoxy-4-methylbenzene?
1-isocyanato-2-methoxy-4-methylbenzene has a molecular weight of 163.18 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methoxy-4-methylbenzene is sourced from PubChem (CID 83914284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).