cyclohexane;isocyanic acid;propane

C11H22N2O2 — CID 173088956

IUPACcyclohexane;isocyanic acid;propane
SMILESC1CCCCC1.CCC.N=C=O.N=C=O
InChIInChI=1S/C6H12.C3H8.2CHNO/c1-2-4-6-5-3-1;1-3-2;2*2-1-3/h1-6H2;3H2,1-2H3;2*2H
InChIKeyMNZCZQNYFHCBMK-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.56
Rot. Bonds

About cyclohexane;isocyanic acid;propane

cyclohexane;isocyanic acid;propane (PubChem CID 173088956) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is cyclohexane;isocyanic acid;propane.

Molecular Properties

Compound Namecyclohexane;isocyanic acid;propane
PubChem CID173088956
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Namecyclohexane;isocyanic acid;propane
SMILESC1CCCCC1.CCC.N=C=O.N=C=O
InChIInChI=1S/C6H12.C3H8.2CHNO/c1-2-4-6-5-3-1;1-3-2;2*2-1-3/h1-6H2;3H2,1-2H3;2*2H
InChIKeyMNZCZQNYFHCBMK-UHFFFAOYSA-N
XLogP3.56
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.56
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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Related Compounds

isocyanic acid;methane;propane
CID 174983987
tetrakis(cycloheptane);isocyanic acid
CID 175153794
cyclopropane;isocyanic acid
CID 88635967
cyclohexane;isocyanic acid;nonadecane
CID 173074334
cyclohexane;isocyanic acid;methane
CID 172752556
benzene;isocyanic acid;propane
CID 174890034
cyclobutane;diethoxysilane;isocyanic acid
CID 175484685
butane;ethane;isocyanic acid
CID 175178457
bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane
CID 175397862
ethanol;isocyanic acid;silane
CID 173153044
cyclopropane;methane;propane
CID 162181556
tris(cyclohexane);ethane;propane
CID 161084167

Frequently Asked Questions

What is the IUPAC name of cyclohexane;isocyanic acid;propane?
The IUPAC name of cyclohexane;isocyanic acid;propane (CID 173088956) is cyclohexane;isocyanic acid;propane.
What is the SMILES notation for cyclohexane;isocyanic acid;propane?
The canonical SMILES for cyclohexane;isocyanic acid;propane is C1CCCCC1.CCC.N=C=O.N=C=O.
What is the InChIKey of cyclohexane;isocyanic acid;propane?
The InChIKey is MNZCZQNYFHCBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C3H8.2CHNO/c1-2-4-6-5-3-1;1-3-2;2*2-1-3/h1-6H2;3H2,1-2H3;2*2H.
What are the key properties of cyclohexane;isocyanic acid;propane?
cyclohexane;isocyanic acid;propane has a molecular weight of 214.31 g/mol, XLogP of 3.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;isocyanic acid;propane is sourced from PubChem (CID 173088956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).