ethyl acetate;1-isocyanato-4-methylbenzene

C12H15NO3 — CID 174864035

IUPACethyl acetate;1-isocyanato-4-methylbenzene
SMILESCCOC(C)=O.Cc1ccc(N=C=O)cc1
InChIInChI=1S/C8H7NO.C4H8O2/c1-7-2-4-8(5-3-7)9-6-10;1-3-6-4(2)5/h2-5H,1H3;3H2,1-2H3
InChIKeyRHWGVLQNUJZGLZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.53
Rot. Bonds2

About ethyl acetate;1-isocyanato-4-methylbenzene

ethyl acetate;1-isocyanato-4-methylbenzene (PubChem CID 174864035) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl acetate;1-isocyanato-4-methylbenzene.

Molecular Properties

Compound Nameethyl acetate;1-isocyanato-4-methylbenzene
PubChem CID174864035
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl acetate;1-isocyanato-4-methylbenzene
SMILESCCOC(C)=O.Cc1ccc(N=C=O)cc1
InChIInChI=1S/C8H7NO.C4H8O2/c1-7-2-4-8(5-3-7)9-6-10;1-3-6-4(2)5/h2-5H,1H3;3H2,1-2H3
InChIKeyRHWGVLQNUJZGLZ-UHFFFAOYSA-N
XLogP2.53
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

carbamoyl chloride;1-isocyanato-4-methylbenzene
CID 87513013
ethyl acetate;4-methylaniline
CID 159639684
ethyl acetate;methanedithione
CID 88868108
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
carbon dioxide;ethyl acetate
CID 86667926
acetic acid;ethyl acetate;methanol;toluene
CID 19857576
ethyl acetate;methylphosphane
CID 159252333
1-isocyanato-4-methylbenzene;sulfuryl diisocyanate
CID 88516958
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;1-isocyanato-4-methylbenzene?
The IUPAC name of ethyl acetate;1-isocyanato-4-methylbenzene (CID 174864035) is ethyl acetate;1-isocyanato-4-methylbenzene.
What is the SMILES notation for ethyl acetate;1-isocyanato-4-methylbenzene?
The canonical SMILES for ethyl acetate;1-isocyanato-4-methylbenzene is CCOC(C)=O.Cc1ccc(N=C=O)cc1.
What is the InChIKey of ethyl acetate;1-isocyanato-4-methylbenzene?
The InChIKey is RHWGVLQNUJZGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.C4H8O2/c1-7-2-4-8(5-3-7)9-6-10;1-3-6-4(2)5/h2-5H,1H3;3H2,1-2H3.
What are the key properties of ethyl acetate;1-isocyanato-4-methylbenzene?
ethyl acetate;1-isocyanato-4-methylbenzene has a molecular weight of 221.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;1-isocyanato-4-methylbenzene is sourced from PubChem (CID 174864035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).