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

C12H15NO — CID 71319489

IUPAC2-(2-isocyanopropoxy)-1,3-dimethylbenzene
SMILES[C-]#[N+]C(C)COc1c(C)cccc1C
InChIInChI=1S/C12H15NO/c1-9-6-5-7-10(2)12(9)14-8-11(3)13-4/h5-7,11H,8H2,1-3H3
InChIKeyFEONLNLUMYLELM-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.99
Rot. Bonds3

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

2-(2-isocyanopropoxy)-1,3-dimethylbenzene (PubChem CID 71319489) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(2-isocyanopropoxy)-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(2-isocyanopropoxy)-1,3-dimethylbenzene
PubChem CID71319489
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(2-isocyanopropoxy)-1,3-dimethylbenzene
SMILES[C-]#[N+]C(C)COc1c(C)cccc1C
InChIInChI=1S/C12H15NO/c1-9-6-5-7-10(2)12(9)14-8-11(3)13-4/h5-7,11H,8H2,1-3H3
InChIKeyFEONLNLUMYLELM-UHFFFAOYSA-N
XLogP2.99
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2,6-dimethylphenoxy)-N-[(2R)-1-methylsulfanylpropan-2-yl]propan-2-amine
CID 29185170
2-(2,2-diethoxyethoxy)-1,3-dimethylbenzene
CID 13416780
1,3-dimethyl-2-propoxybenzene
CID 579040
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
1-(2,6-dimethylphenoxy)-N-(methyldisulfanyl)propan-2-amine
CID 123873902
2-(2-isocyanatopropoxy)-1,3-dimethylbenzene
CID 86004687
3-methyl-2-(2-methylpropoxy)aniline
CID 70699878
tris(dimethylazanide);[(2R)-1-(2,6-dimethylphenoxy)propan-2-yl]-(2,6-dimethylphenyl)azanide;zirconium(4+)
CID 139156798
[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-isocyanopropoxy)-1,3-dimethylbenzene?
The IUPAC name of 2-(2-isocyanopropoxy)-1,3-dimethylbenzene (CID 71319489) is 2-(2-isocyanopropoxy)-1,3-dimethylbenzene.
What is the SMILES notation for 2-(2-isocyanopropoxy)-1,3-dimethylbenzene?
The canonical SMILES for 2-(2-isocyanopropoxy)-1,3-dimethylbenzene is [C-]#[N+]C(C)COc1c(C)cccc1C.
What is the InChIKey of 2-(2-isocyanopropoxy)-1,3-dimethylbenzene?
The InChIKey is FEONLNLUMYLELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-6-5-7-10(2)12(9)14-8-11(3)13-4/h5-7,11H,8H2,1-3H3.
What are the key properties of 2-(2-isocyanopropoxy)-1,3-dimethylbenzene?
2-(2-isocyanopropoxy)-1,3-dimethylbenzene has a molecular weight of 189.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanopropoxy)-1,3-dimethylbenzene is sourced from PubChem (CID 71319489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).