cyclohexane;isocyanic acid;methane

C9H18N2O2 — CID 172752556

IUPACcyclohexane;isocyanic acid;methane
SMILESC.C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C6H12.2CHNO.CH4/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H2;2*2H;1H4
InChIKeyKOIOSZLVELVCNL-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.78
Rot. Bonds

About cyclohexane;isocyanic acid;methane

cyclohexane;isocyanic acid;methane (PubChem CID 172752556) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is cyclohexane;isocyanic acid;methane.

Molecular Properties

Compound Namecyclohexane;isocyanic acid;methane
PubChem CID172752556
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namecyclohexane;isocyanic acid;methane
SMILESC.C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C6H12.2CHNO.CH4/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H2;2*2H;1H4
InChIKeyKOIOSZLVELVCNL-UHFFFAOYSA-N
XLogP2.78
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.78
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 cyclohexane;isocyanic acid;methane?
The IUPAC name of cyclohexane;isocyanic acid;methane (CID 172752556) is cyclohexane;isocyanic acid;methane.
What is the SMILES notation for cyclohexane;isocyanic acid;methane?
The canonical SMILES for cyclohexane;isocyanic acid;methane is C.C1CCCCC1.N=C=O.N=C=O.
What is the InChIKey of cyclohexane;isocyanic acid;methane?
The InChIKey is KOIOSZLVELVCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.2CHNO.CH4/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H2;2*2H;1H4.
What are the key properties of cyclohexane;isocyanic acid;methane?
cyclohexane;isocyanic acid;methane has a molecular weight of 186.25 g/mol, XLogP of 2.78, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;isocyanic acid;methane is sourced from PubChem (CID 172752556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).