bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane

C17H33N3O3 — CID 175397862

IUPACbis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane
SMILESC.C1CCCCC1.C1CCCCC1.CN=C=O.N=C=O.N=C=O
InChIInChI=1S/2C6H12.C2H3NO.2CHNO.CH4/c2*1-2-4-6-5-3-1;1-3-2-4;2*2-1-3;/h2*1-6H2;1H3;2*2H;1H4
InChIKeyAVDGTDVHDILAKD-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.07
Rot. Bonds

About bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane

bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane (PubChem CID 175397862) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane.

Molecular Properties

Compound Namebis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane
PubChem CID175397862
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Namebis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane
SMILESC.C1CCCCC1.C1CCCCC1.CN=C=O.N=C=O.N=C=O
InChIInChI=1S/2C6H12.C2H3NO.2CHNO.CH4/c2*1-2-4-6-5-3-1;1-3-2-4;2*2-1-3;/h2*1-6H2;1H3;2*2H;1H4
InChIKeyAVDGTDVHDILAKD-UHFFFAOYSA-N
XLogP5.07
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

cyclohexane;isocyanic acid;methane
CID 172752556
tetrakis(cycloheptane);isocyanic acid
CID 175153794
cyclopropane;isocyanic acid
CID 88635967
cyclohexane;isocyanic acid;propane
CID 173088956
methylimino(oxo)methane;thiolane
CID 174547179
ethane;isocyanic acid;trihydrate
CID 174647363
isocyanic acid;methane
CID 173240059
methylimino(oxo)methane;N-methylmethanamine
CID 172719912
1-hydroxy-2,2,6,6-tetramethylpiperidine;methylimino(oxo)methane
CID 161040368
iodoform;methylimino(oxo)methane
CID 123231601
isocyanic acid;methane;hexahydrofluoride
CID 173057385
cyclobutane;ethane;methane
CID 159400168

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane?
The IUPAC name of bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane (CID 175397862) is bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane.
What is the SMILES notation for bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane?
The canonical SMILES for bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane is C.C1CCCCC1.C1CCCCC1.CN=C=O.N=C=O.N=C=O.
What is the InChIKey of bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane?
The InChIKey is AVDGTDVHDILAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12.C2H3NO.2CHNO.CH4/c2*1-2-4-6-5-3-1;1-3-2-4;2*2-1-3;/h2*1-6H2;1H3;2*2H;1H4.
What are the key properties of bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane?
bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane has a molecular weight of 327.47 g/mol, XLogP of 5.07, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexane);isocyanic acid;methane;methylimino(oxo)methane is sourced from PubChem (CID 175397862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).