1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene

C12H15N — CID 149234798

IUPAC1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene
SMILES[C-]#[N+]C(C)(C)c1ccc(C)cc1C
InChIInChI=1S/C12H15N/c1-9-6-7-11(10(2)8-9)12(3,4)13-5/h6-8H,1-4H3
InChIKeyXKZVPLZEQOUPSE-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.46
Rot. Bonds1

About 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene

1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene (PubChem CID 149234798) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene
PubChem CID149234798
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene
SMILES[C-]#[N+]C(C)(C)c1ccc(C)cc1C
InChIInChI=1S/C12H15N/c1-9-6-7-11(10(2)8-9)12(3,4)13-5/h6-8H,1-4H3
InChIKeyXKZVPLZEQOUPSE-UHFFFAOYSA-N
XLogP3.46
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1,1-bis(2,4-dimethylphenyl)ethyl]-2,4-dimethylbenzene
CID 19090109
1-[2-[2-(2,4-dimethylphenyl)propan-2-yloxy]propan-2-yl]-2,4-dimethylbenzene
CID 170152443
2-amino-2-(2,4-dimethylphenyl)propanoic acid;hydrochloride
CID 82128471
2-(2,4-dimethylphenyl)-2-hydroxypropanal
CID 66040527
1-(2,4-dimethylphenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839374
1-(2,4-dimethylphenyl)-1-(4-methylphenyl)ethanol
CID 62802991
1-cyclopropyl-1-(2,4-dimethylphenyl)ethanol
CID 62801339
1-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)ethanol
CID 62801838
1-(1,1-difluoropropyl)-2,4-dimethylbenzene
CID 116841228
(2,4-dimethylphenyl)-bis(4-methylphenyl)methanol
CID 54297310
1-(1,1-difluoro-2-methylpropyl)-2,4-dimethylbenzene
CID 116841375
1-amino-2-(2,4-dimethylphenyl)butan-2-ol
CID 79002052

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene?
The IUPAC name of 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene (CID 149234798) is 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene.
What is the SMILES notation for 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene?
The canonical SMILES for 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene is [C-]#[N+]C(C)(C)c1ccc(C)cc1C.
What is the InChIKey of 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene?
The InChIKey is XKZVPLZEQOUPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-9-6-7-11(10(2)8-9)12(3,4)13-5/h6-8H,1-4H3.
What are the key properties of 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene?
1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene has a molecular weight of 173.26 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanopropan-2-yl)-2,4-dimethylbenzene is sourced from PubChem (CID 149234798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).