2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane

C12H21NO — CID 11805629

IUPAC2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILES[C-]#[N+]COC1CC(C)CCC1C(C)C
InChIInChI=1S/C12H21NO/c1-9(2)11-6-5-10(3)7-12(11)14-8-13-4/h9-12H,5-8H2,1-3H3
InChIKeyORPOSEQERQWARO-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.34
Rot. Bonds3

About 2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane

2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 11805629) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane
PubChem CID11805629
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILES[C-]#[N+]COC1CC(C)CCC1C(C)C
InChIInChI=1S/C12H21NO/c1-9(2)11-6-5-10(3)7-12(11)14-8-13-4/h9-12H,5-8H2,1-3H3
InChIKeyORPOSEQERQWARO-UHFFFAOYSA-N
XLogP3.34
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.34
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-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane (CID 11805629) is 2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane is [C-]#[N+]COC1CC(C)CCC1C(C)C.
What is the InChIKey of 2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is ORPOSEQERQWARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)11-6-5-10(3)7-12(11)14-8-13-4/h9-12H,5-8H2,1-3H3.
What are the key properties of 2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane?
2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 195.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethoxy)-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 11805629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).