methane;methylidenecyclohexane;diisocyanate

C12H24N2O2-2 — CID 18763840

IUPACmethane;methylidenecyclohexane;diisocyanate
SMILESC.C.C.C=C1CCCCC1.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C7H12.2CNO.3CH4/c1-7-5-3-2-4-6-7;2*2-1-3;;;/h1-6H2;;;3*1H4/q;2*-1;;;
InChIKeyUFSLFFRTQKXXCQ-UHFFFAOYSA-N
MW228.34 g/mol
LogP4.20
Rot. Bonds

About methane;methylidenecyclohexane;diisocyanate

methane;methylidenecyclohexane;diisocyanate (PubChem CID 18763840) has the molecular formula C12H24N2O2-2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methane;methylidenecyclohexane;diisocyanate.

Molecular Properties

Compound Namemethane;methylidenecyclohexane;diisocyanate
PubChem CID18763840
Molecular FormulaC12H24N2O2-2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethane;methylidenecyclohexane;diisocyanate
SMILESC.C.C.C=C1CCCCC1.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C7H12.2CNO.3CH4/c1-7-5-3-2-4-6-7;2*2-1-3;;;/h1-6H2;;;3*1H4/q;2*-1;;;
InChIKeyUFSLFFRTQKXXCQ-UHFFFAOYSA-N
XLogP4.20
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;methylidenecyclohexane;diisocyanate?
The IUPAC name of methane;methylidenecyclohexane;diisocyanate (CID 18763840) is methane;methylidenecyclohexane;diisocyanate.
What is the SMILES notation for methane;methylidenecyclohexane;diisocyanate?
The canonical SMILES for methane;methylidenecyclohexane;diisocyanate is C.C.C.C=C1CCCCC1.[N-]=C=O.[N-]=C=O.
What is the InChIKey of methane;methylidenecyclohexane;diisocyanate?
The InChIKey is UFSLFFRTQKXXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.2CNO.3CH4/c1-7-5-3-2-4-6-7;2*2-1-3;;;/h1-6H2;;;3*1H4/q;2*-1;;;.
What are the key properties of methane;methylidenecyclohexane;diisocyanate?
methane;methylidenecyclohexane;diisocyanate has a molecular weight of 228.34 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methylidenecyclohexane;diisocyanate is sourced from PubChem (CID 18763840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).