3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile

C12H10N2O — CID 169352776

IUPAC3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1N=C=O
InChIInChI=1S/C12H10N2O/c1-9-6-11(4-3-5-13)7-10(2)12(9)14-8-15/h3-4,6-7H,1-2H3
InChIKeyVMDPNRZZNNBCBT-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.81
Rot. Bonds2

About 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile

3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 169352776) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID169352776
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C=CC#N)cc(C)c1N=C=O
InChIInChI=1S/C12H10N2O/c1-9-6-11(4-3-5-13)7-10(2)12(9)14-8-15/h3-4,6-7H,1-2H3
InChIKeyVMDPNRZZNNBCBT-UHFFFAOYSA-N
XLogP2.81
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile (CID 169352776) is 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(C=CC#N)cc(C)c1N=C=O.
What is the InChIKey of 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is VMDPNRZZNNBCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-9-6-11(4-3-5-13)7-10(2)12(9)14-8-15/h3-4,6-7H,1-2H3.
What are the key properties of 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile?
3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 198.22 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 169352776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).