2-(2,4-dimethylphenyl)acetyl isocyanate

C11H11NO2 — CID 83530587

IUPAC2-(2,4-dimethylphenyl)acetyl isocyanate
SMILESCc1ccc(CC(=O)N=C=O)c(C)c1
InChIInChI=1S/C11H11NO2/c1-8-3-4-10(9(2)5-8)6-11(14)12-7-13/h3-5H,6H2,1-2H3
InChIKeyVIZMYDVUJNQBEI-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.71
Rot. Bonds2

About 2-(2,4-dimethylphenyl)acetyl isocyanate

2-(2,4-dimethylphenyl)acetyl isocyanate (PubChem CID 83530587) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)acetyl isocyanate.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)acetyl isocyanate
PubChem CID83530587
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(2,4-dimethylphenyl)acetyl isocyanate
SMILESCc1ccc(CC(=O)N=C=O)c(C)c1
InChIInChI=1S/C11H11NO2/c1-8-3-4-10(9(2)5-8)6-11(14)12-7-13/h3-5H,6H2,1-2H3
InChIKeyVIZMYDVUJNQBEI-UHFFFAOYSA-N
XLogP1.71
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.71
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

2,4-dimethylbenzoyl isocyanate
CID 83529650
2-(2,4-dimethylphenyl)-N-(4-methylphenyl)acetamide
CID 7596977
2,5-dimethylbenzoyl isocyanate
CID 83529649
(NE)-N-[1-(2,4-dimethylphenyl)propan-2-ylidene]hydroxylamine
CID 24721590
4-(2,4-dimethylphenyl)-2-oxobutanoic acid
CID 57302764
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602
2-(2,4-dimethylphenyl)-N-(2-methylphenyl)acetamide
CID 100747569
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
2-(2,4-dimethylphenyl)ethyl carbamate
CID 123427544
(2,4-dimethylphenyl)methyl 2-aminoacetate
CID 82112007
1-amino-6-(2,4-dimethylphenyl)hexane-2,5-dione
CID 158299376
amino-[(2,4-dimethylphenyl)methyl]carbamic acid
CID 149436785

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)acetyl isocyanate?
The IUPAC name of 2-(2,4-dimethylphenyl)acetyl isocyanate (CID 83530587) is 2-(2,4-dimethylphenyl)acetyl isocyanate.
What is the SMILES notation for 2-(2,4-dimethylphenyl)acetyl isocyanate?
The canonical SMILES for 2-(2,4-dimethylphenyl)acetyl isocyanate is Cc1ccc(CC(=O)N=C=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)acetyl isocyanate?
The InChIKey is VIZMYDVUJNQBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-3-4-10(9(2)5-8)6-11(14)12-7-13/h3-5H,6H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)acetyl isocyanate?
2-(2,4-dimethylphenyl)acetyl isocyanate has a molecular weight of 189.21 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)acetyl isocyanate is sourced from PubChem (CID 83530587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).