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

C11H11NO2 — CID 88534620

IUPAC1-isocyanato-2-methyl-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(N=C=O)c(C)c1
InChIInChI=1S/C11H11NO2/c1-3-6-14-10-4-5-11(12-8-13)9(2)7-10/h3-5,7H,1,6H2,2H3
InChIKeyCKKYZZJBMAHHJN-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.53
Rot. Bonds4

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

1-isocyanato-2-methyl-4-prop-2-enoxybenzene (PubChem CID 88534620) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 1-isocyanato-2-methyl-4-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-isocyanato-2-methyl-4-prop-2-enoxybenzene
PubChem CID88534620
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name1-isocyanato-2-methyl-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(N=C=O)c(C)c1
InChIInChI=1S/C11H11NO2/c1-3-6-14-10-4-5-11(12-8-13)9(2)7-10/h3-5,7H,1,6H2,2H3
InChIKeyCKKYZZJBMAHHJN-UHFFFAOYSA-N
XLogP2.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methyl-4-prop-2-enoxybenzene?
The IUPAC name of 1-isocyanato-2-methyl-4-prop-2-enoxybenzene (CID 88534620) is 1-isocyanato-2-methyl-4-prop-2-enoxybenzene.
What is the SMILES notation for 1-isocyanato-2-methyl-4-prop-2-enoxybenzene?
The canonical SMILES for 1-isocyanato-2-methyl-4-prop-2-enoxybenzene is C=CCOc1ccc(N=C=O)c(C)c1.
What is the InChIKey of 1-isocyanato-2-methyl-4-prop-2-enoxybenzene?
The InChIKey is CKKYZZJBMAHHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-3-6-14-10-4-5-11(12-8-13)9(2)7-10/h3-5,7H,1,6H2,2H3.
What are the key properties of 1-isocyanato-2-methyl-4-prop-2-enoxybenzene?
1-isocyanato-2-methyl-4-prop-2-enoxybenzene has a molecular weight of 189.21 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methyl-4-prop-2-enoxybenzene is sourced from PubChem (CID 88534620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).