1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene

C12H15NO — CID 83530616

IUPAC1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C(C)N=C=O)cc1C
InChIInChI=1S/C12H15NO/c1-8-5-10(3)12(6-9(8)2)11(4)13-7-14/h5-6,11H,1-4H3
InChIKeyCMQUZMMTBUOTIZ-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.01
Rot. Bonds2

About 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene

1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene (PubChem CID 83530616) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene
PubChem CID83530616
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(C(C)N=C=O)cc1C
InChIInChI=1S/C12H15NO/c1-8-5-10(3)12(6-9(8)2)11(4)13-7-14/h5-6,11H,1-4H3
InChIKeyCMQUZMMTBUOTIZ-UHFFFAOYSA-N
XLogP3.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.01
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-(1-isocyanatoethyl)-2,5-dimethylfuran
CID 54595275
1-(1-iodoethyl)-2,4,5-trimethylbenzene
CID 142348913
(2,4,5-trimethylphenyl)methanediamine
CID 66789754
1-fluoro-2-(1-isocyanatoethyl)benzene
CID 63109861
2,4-diisocyanato-1-(1-isocyanatoethyl)benzene
CID 175363883
1,5-bis(2,2-diisocyanatoethyl)-2,4-dimethylbenzene
CID 87491503
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
2,5-bis(1-isocyanatoethyl)thiophene
CID 174793834
2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
CID 154659547
(2,4,5-trimethylphenyl)methanedithiol
CID 22750463
1-[1-[2,4-dimethyl-5-[1-(2,4,5-trimethylphenyl)ethyl]phenyl]ethyl]-5-[1-(5-ethyl-2,4-dimethylphenyl)ethyl]-2,4-dimethylbenzene
CID 163798434
[(1S)-1-(2,4,5-trimethylphenyl)ethyl]hydrazine
CID 96656268

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene?
The IUPAC name of 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene (CID 83530616) is 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene?
The canonical SMILES for 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene is Cc1cc(C)c(C(C)N=C=O)cc1C.
What is the InChIKey of 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene?
The InChIKey is CMQUZMMTBUOTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8-5-10(3)12(6-9(8)2)11(4)13-7-14/h5-6,11H,1-4H3.
What are the key properties of 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene?
1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene has a molecular weight of 189.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatoethyl)-2,4,5-trimethylbenzene is sourced from PubChem (CID 83530616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).