2-(2-isocyanatopropoxy)-1,3-dimethylbenzene

C12H15NO2 — CID 86004687

IUPAC2-(2-isocyanatopropoxy)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1OCC(C)N=C=O
InChIInChI=1S/C12H15NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,11H,7H2,1-3H3
InChIKeyPVNFYWUOYCJVMD-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.41
Rot. Bonds4

About 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene

2-(2-isocyanatopropoxy)-1,3-dimethylbenzene (PubChem CID 86004687) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(2-isocyanatopropoxy)-1,3-dimethylbenzene
PubChem CID86004687
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(2-isocyanatopropoxy)-1,3-dimethylbenzene
SMILESCc1cccc(C)c1OCC(C)N=C=O
InChIInChI=1S/C12H15NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,11H,7H2,1-3H3
InChIKeyPVNFYWUOYCJVMD-UHFFFAOYSA-N
XLogP2.41
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-isocyanopropoxy)-1,3-dimethylbenzene
CID 71319489
2-(2,2-diethoxyethoxy)-1,3-dimethylbenzene
CID 13416780
1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine
CID 123873902
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
3-methyl-2-(2-methylpropoxy)aniline
CID 70699878
1-(2,6-dimethylphenoxy)propan-2-yl 2,2,2-trichloroacetate
CID 13049014
tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)
CID 139156798
(2S)-1-(2,6-dimethylphenoxy)-N-[(2R)-1-methylsulfanylpropan-2-yl]propan-2-amine
CID 29185170
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide
CID 3064891
2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene
CID 64995498
(1R)-2-(2,6-dimethylphenoxy)-1-phenylethanamine
CID 10377047
1-[2-(2-hydroxypropoxy)-3-methylphenoxy]propan-2-ol
CID 139797710

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene?
The IUPAC name of 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene (CID 86004687) is 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene.
What is the SMILES notation for 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene?
The canonical SMILES for 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene is Cc1cccc(C)c1OCC(C)N=C=O.
What is the InChIKey of 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene?
The InChIKey is PVNFYWUOYCJVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-5-4-6-10(2)12(9)15-7-11(3)13-8-14/h4-6,11H,7H2,1-3H3.
What are the key properties of 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene?
2-(2-isocyanatopropoxy)-1,3-dimethylbenzene has a molecular weight of 205.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatopropoxy)-1,3-dimethylbenzene is sourced from PubChem (CID 86004687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).