3-(4-ethylphenyl)propanoyl isocyanate

C12H13NO2 — CID 82076685

IUPAC3-(4-ethylphenyl)propanoyl isocyanate
SMILESCCc1ccc(CCC(=O)N=C=O)cc1
InChIInChI=1S/C12H13NO2/c1-2-10-3-5-11(6-4-10)7-8-12(15)13-9-14/h3-6H,2,7-8H2,1H3
InChIKeyQJONZKNPAPXZRO-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.04
Rot. Bonds4

About 3-(4-ethylphenyl)propanoyl isocyanate

3-(4-ethylphenyl)propanoyl isocyanate (PubChem CID 82076685) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(4-ethylphenyl)propanoyl isocyanate.

Molecular Properties

Compound Name3-(4-ethylphenyl)propanoyl isocyanate
PubChem CID82076685
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(4-ethylphenyl)propanoyl isocyanate
SMILESCCc1ccc(CCC(=O)N=C=O)cc1
InChIInChI=1S/C12H13NO2/c1-2-10-3-5-11(6-4-10)7-8-12(15)13-9-14/h3-6H,2,7-8H2,1H3
InChIKeyQJONZKNPAPXZRO-UHFFFAOYSA-N
XLogP2.04
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.04
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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Related Compounds

3-(4-tert-butylphenyl)propanoyl isocyanate
CID 82082080
1-ethyl-4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]benzene
CID 102370536
3-(4-ethylphenyl)-N-methylpropanehydrazide
CID 116844908
propan-2-yl 3-(4-ethylphenyl)propanoate
CID 112722960
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
ethane;4-(4-ethylphenyl)butanamide
CID 142203218
2-[carboxymethyl-[3-(4-ethylphenyl)propanoyl]amino]acetic acid
CID 63645904
3-(4-ethylphenyl)-1-(1,2,3-trimethylcyclopropyl)propan-1-one
CID 123867967
2-(4-fluorophenyl)acetyl isocyanate
CID 23153088
3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 31947728
2-ethoxyethyl 3-(4-ethylphenyl)propanoate
CID 78832078
3-[4-(4-methylphenyl)phenyl]-N-oxopropanamide
CID 142073021

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)propanoyl isocyanate?
The IUPAC name of 3-(4-ethylphenyl)propanoyl isocyanate (CID 82076685) is 3-(4-ethylphenyl)propanoyl isocyanate.
What is the SMILES notation for 3-(4-ethylphenyl)propanoyl isocyanate?
The canonical SMILES for 3-(4-ethylphenyl)propanoyl isocyanate is CCc1ccc(CCC(=O)N=C=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)propanoyl isocyanate?
The InChIKey is QJONZKNPAPXZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-10-3-5-11(6-4-10)7-8-12(15)13-9-14/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-(4-ethylphenyl)propanoyl isocyanate?
3-(4-ethylphenyl)propanoyl isocyanate has a molecular weight of 203.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)propanoyl isocyanate is sourced from PubChem (CID 82076685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).