1-isocyanato-4-methyl-2-prop-1-enoxybenzene

C11H11NO2 — CID 150849899

IUPAC1-isocyanato-4-methyl-2-prop-1-enoxybenzene
SMILESCC=COc1cc(C)ccc1N=C=O
InChIInChI=1S/C11H11NO2/c1-3-6-14-11-7-9(2)4-5-10(11)12-8-13/h3-7H,1-2H3
InChIKeyKPUOVSFLQJDXIJ-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.87
Rot. Bonds3

About 1-isocyanato-4-methyl-2-prop-1-enoxybenzene

1-isocyanato-4-methyl-2-prop-1-enoxybenzene (PubChem CID 150849899) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-isocyanato-4-methyl-2-prop-1-enoxybenzene.

Molecular Properties

Compound Name1-isocyanato-4-methyl-2-prop-1-enoxybenzene
PubChem CID150849899
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-isocyanato-4-methyl-2-prop-1-enoxybenzene
SMILESCC=COc1cc(C)ccc1N=C=O
InChIInChI=1S/C11H11NO2/c1-3-6-14-11-7-9(2)4-5-10(11)12-8-13/h3-7H,1-2H3
InChIKeyKPUOVSFLQJDXIJ-UHFFFAOYSA-N
XLogP2.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-4-methyl-2-prop-1-enoxybenzene?
The IUPAC name of 1-isocyanato-4-methyl-2-prop-1-enoxybenzene (CID 150849899) is 1-isocyanato-4-methyl-2-prop-1-enoxybenzene.
What is the SMILES notation for 1-isocyanato-4-methyl-2-prop-1-enoxybenzene?
The canonical SMILES for 1-isocyanato-4-methyl-2-prop-1-enoxybenzene is CC=COc1cc(C)ccc1N=C=O.
What is the InChIKey of 1-isocyanato-4-methyl-2-prop-1-enoxybenzene?
The InChIKey is KPUOVSFLQJDXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-6-14-11-7-9(2)4-5-10(11)12-8-13/h3-7H,1-2H3.
What are the key properties of 1-isocyanato-4-methyl-2-prop-1-enoxybenzene?
1-isocyanato-4-methyl-2-prop-1-enoxybenzene has a molecular weight of 189.21 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-methyl-2-prop-1-enoxybenzene is sourced from PubChem (CID 150849899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).