(1-isocyanato-2,2-dimethylpropyl)benzene

C12H15NO — CID 15966262

IUPAC(1-isocyanato-2,2-dimethylpropyl)benzene
SMILESCC(C)(C)C(N=C=O)c1ccccc1
InChIInChI=1S/C12H15NO/c1-12(2,3)11(13-9-14)10-7-5-4-6-8-10/h4-8,11H,1-3H3
InChIKeyAEHGAXNXCNGCPP-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.11
Rot. Bonds2

About (1-isocyanato-2,2-dimethylpropyl)benzene

(1-isocyanato-2,2-dimethylpropyl)benzene (PubChem CID 15966262) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (1-isocyanato-2,2-dimethylpropyl)benzene.

Molecular Properties

Compound Name(1-isocyanato-2,2-dimethylpropyl)benzene
PubChem CID15966262
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(1-isocyanato-2,2-dimethylpropyl)benzene
SMILESCC(C)(C)C(N=C=O)c1ccccc1
InChIInChI=1S/C12H15NO/c1-12(2,3)11(13-9-14)10-7-5-4-6-8-10/h4-8,11H,1-3H3
InChIKeyAEHGAXNXCNGCPP-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of (1-isocyanato-2,2-dimethylpropyl)benzene?
The IUPAC name of (1-isocyanato-2,2-dimethylpropyl)benzene (CID 15966262) is (1-isocyanato-2,2-dimethylpropyl)benzene.
What is the SMILES notation for (1-isocyanato-2,2-dimethylpropyl)benzene?
The canonical SMILES for (1-isocyanato-2,2-dimethylpropyl)benzene is CC(C)(C)C(N=C=O)c1ccccc1.
What is the InChIKey of (1-isocyanato-2,2-dimethylpropyl)benzene?
The InChIKey is AEHGAXNXCNGCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,3)11(13-9-14)10-7-5-4-6-8-10/h4-8,11H,1-3H3.
What are the key properties of (1-isocyanato-2,2-dimethylpropyl)benzene?
(1-isocyanato-2,2-dimethylpropyl)benzene has a molecular weight of 189.26 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyanato-2,2-dimethylpropyl)benzene is sourced from PubChem (CID 15966262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).