isocyanic acid;1,1,3-trimethylcyclohexane

C11H20N2O2 — CID 87344668

IUPACisocyanic acid;1,1,3-trimethylcyclohexane
SMILESCC1CCCC(C)(C)C1.N=C=O.N=C=O
InChIInChI=1S/C9H18.2CHNO/c1-8-5-4-6-9(2,3)7-8;2*2-1-3/h8H,4-7H2,1-3H3;2*2H
InChIKeyAJVQRCCUFIAJCU-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.02
Rot. Bonds

About isocyanic acid;1,1,3-trimethylcyclohexane

isocyanic acid;1,1,3-trimethylcyclohexane (PubChem CID 87344668) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is isocyanic acid;1,1,3-trimethylcyclohexane.

Molecular Properties

Compound Nameisocyanic acid;1,1,3-trimethylcyclohexane
PubChem CID87344668
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nameisocyanic acid;1,1,3-trimethylcyclohexane
SMILESCC1CCCC(C)(C)C1.N=C=O.N=C=O
InChIInChI=1S/C9H18.2CHNO/c1-8-5-4-6-9(2,3)7-8;2*2-1-3/h8H,4-7H2,1-3H3;2*2H
InChIKeyAJVQRCCUFIAJCU-UHFFFAOYSA-N
XLogP3.02
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 isocyanic acid;1,1,3-trimethylcyclohexane?
The IUPAC name of isocyanic acid;1,1,3-trimethylcyclohexane (CID 87344668) is isocyanic acid;1,1,3-trimethylcyclohexane.
What is the SMILES notation for isocyanic acid;1,1,3-trimethylcyclohexane?
The canonical SMILES for isocyanic acid;1,1,3-trimethylcyclohexane is CC1CCCC(C)(C)C1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1,1,3-trimethylcyclohexane?
The InChIKey is AJVQRCCUFIAJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.2CHNO/c1-8-5-4-6-9(2,3)7-8;2*2-1-3/h8H,4-7H2,1-3H3;2*2H.
What are the key properties of isocyanic acid;1,1,3-trimethylcyclohexane?
isocyanic acid;1,1,3-trimethylcyclohexane has a molecular weight of 212.29 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,1,3-trimethylcyclohexane is sourced from PubChem (CID 87344668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).