1-tert-butyl-2,3-dimethylbenzene;isocyanic acid

C13H19NO — CID 87249720

IUPAC1-tert-butyl-2,3-dimethylbenzene;isocyanic acid
SMILESCc1cccc(C(C)(C)C)c1C.N=C=O
InChIInChI=1S/C12H18.CHNO/c1-9-7-6-8-11(10(9)2)12(3,4)5;2-1-3/h6-8H,1-5H3;2H
InChIKeyIZZBSOGEJDWGML-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.50
Rot. Bonds

About 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid

1-tert-butyl-2,3-dimethylbenzene;isocyanic acid (PubChem CID 87249720) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid.

Molecular Properties

Compound Name1-tert-butyl-2,3-dimethylbenzene;isocyanic acid
PubChem CID87249720
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-tert-butyl-2,3-dimethylbenzene;isocyanic acid
SMILESCc1cccc(C(C)(C)C)c1C.N=C=O
InChIInChI=1S/C12H18.CHNO/c1-9-7-6-8-11(10(9)2)12(3,4)5;2-1-3/h6-8H,1-5H3;2H
InChIKeyIZZBSOGEJDWGML-UHFFFAOYSA-N
XLogP3.50
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid?
The IUPAC name of 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid (CID 87249720) is 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid.
What is the SMILES notation for 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid?
The canonical SMILES for 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid is Cc1cccc(C(C)(C)C)c1C.N=C=O.
What is the InChIKey of 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid?
The InChIKey is IZZBSOGEJDWGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.CHNO/c1-9-7-6-8-11(10(9)2)12(3,4)5;2-1-3/h6-8H,1-5H3;2H.
What are the key properties of 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid?
1-tert-butyl-2,3-dimethylbenzene;isocyanic acid has a molecular weight of 205.30 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3-dimethylbenzene;isocyanic acid is sourced from PubChem (CID 87249720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).