isocyanomethylcyclohexane

C8H13N — CID 5238162

IUPACisocyanomethylcyclohexane
SMILES[C-]#[N+]CC1CCCCC1
InChIInChI=1S/C8H13N/c1-9-7-8-5-3-2-4-6-8/h8H,2-7H2
InChIKeyGBTUNRWBNKTDDP-UHFFFAOYSA-N
MW123.20 g/mol
LogP2.49
Rot. Bonds1

About isocyanomethylcyclohexane

isocyanomethylcyclohexane (PubChem CID 5238162) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is isocyanomethylcyclohexane.

Molecular Properties

Compound Nameisocyanomethylcyclohexane
PubChem CID5238162
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Nameisocyanomethylcyclohexane
SMILES[C-]#[N+]CC1CCCCC1
InChIInChI=1S/C8H13N/c1-9-7-8-5-3-2-4-6-8/h8H,2-7H2
InChIKeyGBTUNRWBNKTDDP-UHFFFAOYSA-N
XLogP2.49
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of isocyanomethylcyclohexane?
The IUPAC name of isocyanomethylcyclohexane (CID 5238162) is isocyanomethylcyclohexane.
What is the SMILES notation for isocyanomethylcyclohexane?
The canonical SMILES for isocyanomethylcyclohexane is [C-]#[N+]CC1CCCCC1.
What is the InChIKey of isocyanomethylcyclohexane?
The InChIKey is GBTUNRWBNKTDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-9-7-8-5-3-2-4-6-8/h8H,2-7H2.
What are the key properties of isocyanomethylcyclohexane?
isocyanomethylcyclohexane has a molecular weight of 123.20 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanomethylcyclohexane is sourced from PubChem (CID 5238162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).