2-tert-butyl-1-isocyano-4-methoxybenzene

C12H15NO — CID 168769400

IUPAC2-tert-butyl-1-isocyano-4-methoxybenzene
SMILES[C-]#[N+]c1ccc(OC)cc1C(C)(C)C
InChIInChI=1S/C12H15NO/c1-12(2,3)10-8-9(14-5)6-7-11(10)13-4/h6-8H,1-3,5H3
InChIKeyRUCAMRNXJNSJCC-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.54
Rot. Bonds1

About 2-tert-butyl-1-isocyano-4-methoxybenzene

2-tert-butyl-1-isocyano-4-methoxybenzene (PubChem CID 168769400) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-tert-butyl-1-isocyano-4-methoxybenzene.

Molecular Properties

Compound Name2-tert-butyl-1-isocyano-4-methoxybenzene
PubChem CID168769400
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-tert-butyl-1-isocyano-4-methoxybenzene
SMILES[C-]#[N+]c1ccc(OC)cc1C(C)(C)C
InChIInChI=1S/C12H15NO/c1-12(2,3)10-8-9(14-5)6-7-11(10)13-4/h6-8H,1-3,5H3
InChIKeyRUCAMRNXJNSJCC-UHFFFAOYSA-N
XLogP3.54
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-isocyano-4-methoxybenzene?
The IUPAC name of 2-tert-butyl-1-isocyano-4-methoxybenzene (CID 168769400) is 2-tert-butyl-1-isocyano-4-methoxybenzene.
What is the SMILES notation for 2-tert-butyl-1-isocyano-4-methoxybenzene?
The canonical SMILES for 2-tert-butyl-1-isocyano-4-methoxybenzene is [C-]#[N+]c1ccc(OC)cc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-isocyano-4-methoxybenzene?
The InChIKey is RUCAMRNXJNSJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,3)10-8-9(14-5)6-7-11(10)13-4/h6-8H,1-3,5H3.
What are the key properties of 2-tert-butyl-1-isocyano-4-methoxybenzene?
2-tert-butyl-1-isocyano-4-methoxybenzene has a molecular weight of 189.26 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-isocyano-4-methoxybenzene is sourced from PubChem (CID 168769400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).