3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene

C13H15NO — CID 22057541

IUPAC3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene
SMILESC=Cc1c(CN=C=O)ccc(CC)c1C
InChIInChI=1S/C13H15NO/c1-4-11-6-7-12(8-14-9-15)13(5-2)10(11)3/h5-7H,2,4,8H2,1,3H3
InChIKeyDZYXWTSGQIKKKS-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.04
Rot. Bonds4

About 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene

3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene (PubChem CID 22057541) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene.

Molecular Properties

Compound Name3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene
PubChem CID22057541
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene
SMILESC=Cc1c(CN=C=O)ccc(CC)c1C
InChIInChI=1S/C13H15NO/c1-4-11-6-7-12(8-14-9-15)13(5-2)10(11)3/h5-7H,2,4,8H2,1,3H3
InChIKeyDZYXWTSGQIKKKS-UHFFFAOYSA-N
XLogP3.04
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene?
The IUPAC name of 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene (CID 22057541) is 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene.
What is the SMILES notation for 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene?
The canonical SMILES for 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene is C=Cc1c(CN=C=O)ccc(CC)c1C.
What is the InChIKey of 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene?
The InChIKey is DZYXWTSGQIKKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-11-6-7-12(8-14-9-15)13(5-2)10(11)3/h5-7H,2,4,8H2,1,3H3.
What are the key properties of 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene?
3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene has a molecular weight of 201.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-ethyl-4-(isocyanatomethyl)-2-methylbenzene is sourced from PubChem (CID 22057541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).