3-(4-tert-butylphenyl)propanoyl isocyanate

C14H17NO2 — CID 82082080

IUPAC3-(4-tert-butylphenyl)propanoyl isocyanate
SMILESCC(C)(C)c1ccc(CCC(=O)N=C=O)cc1
InChIInChI=1S/C14H17NO2/c1-14(2,3)12-7-4-11(5-8-12)6-9-13(17)15-10-16/h4-5,7-8H,6,9H2,1-3H3
InChIKeyARPNVKKMFIKDMV-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.78
Rot. Bonds3

About 3-(4-tert-butylphenyl)propanoyl isocyanate

3-(4-tert-butylphenyl)propanoyl isocyanate (PubChem CID 82082080) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)propanoyl isocyanate.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)propanoyl isocyanate
PubChem CID82082080
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(4-tert-butylphenyl)propanoyl isocyanate
SMILESCC(C)(C)c1ccc(CCC(=O)N=C=O)cc1
InChIInChI=1S/C14H17NO2/c1-14(2,3)12-7-4-11(5-8-12)6-9-13(17)15-10-16/h4-5,7-8H,6,9H2,1-3H3
InChIKeyARPNVKKMFIKDMV-UHFFFAOYSA-N
XLogP2.78
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.78
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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Related Compounds

3-(4-ethylphenyl)propanoyl isocyanate
CID 82076685
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
6-(4-tert-butylphenyl)hexane-2,4-dione
CID 91111735
4-(4-tert-butylphenyl)butanamide
CID 20619639
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-1-one
CID 105093699
3-(4-tert-butylphenyl)propanethioamide
CID 82080145
3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39859716
3-(4-tert-butylphenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119500998
N-(1-amino-2-methylpropan-2-yl)-3-(4-tert-butylphenyl)propanamide
CID 119522264
3-(4-tert-butylphenyl)-1-(3,5-dimethylmorpholin-4-yl)propan-1-one
CID 110631164
1-(4-tert-butylphenyl)-3-(4-methylsulfinylphenyl)propan-1-one
CID 159038478
3-(4-tert-butylphenyl)-N,N-dimethylpropanethioamide
CID 162716642

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)propanoyl isocyanate?
The IUPAC name of 3-(4-tert-butylphenyl)propanoyl isocyanate (CID 82082080) is 3-(4-tert-butylphenyl)propanoyl isocyanate.
What is the SMILES notation for 3-(4-tert-butylphenyl)propanoyl isocyanate?
The canonical SMILES for 3-(4-tert-butylphenyl)propanoyl isocyanate is CC(C)(C)c1ccc(CCC(=O)N=C=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)propanoyl isocyanate?
The InChIKey is ARPNVKKMFIKDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)12-7-4-11(5-8-12)6-9-13(17)15-10-16/h4-5,7-8H,6,9H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)propanoyl isocyanate?
3-(4-tert-butylphenyl)propanoyl isocyanate has a molecular weight of 231.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)propanoyl isocyanate is sourced from PubChem (CID 82082080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).