isocyanic acid;methylidenecyclohexane

C9H14N2O2 — CID 87122855

IUPACisocyanic acid;methylidenecyclohexane
SMILESC=C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C7H12.2CHNO/c1-7-5-3-2-4-6-7;2*2-1-3/h1-6H2;2*2H
InChIKeyIQCGXYGMNVNEAL-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.31
Rot. Bonds

About isocyanic acid;methylidenecyclohexane

isocyanic acid;methylidenecyclohexane (PubChem CID 87122855) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is isocyanic acid;methylidenecyclohexane.

Molecular Properties

Compound Nameisocyanic acid;methylidenecyclohexane
PubChem CID87122855
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameisocyanic acid;methylidenecyclohexane
SMILESC=C1CCCCC1.N=C=O.N=C=O
InChIInChI=1S/C7H12.2CHNO/c1-7-5-3-2-4-6-7;2*2-1-3/h1-6H2;2*2H
InChIKeyIQCGXYGMNVNEAL-UHFFFAOYSA-N
XLogP2.31
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Isocyanic acid;methylidenecyclohexane
CID 87122854
Isocyanic acid;2-methylpent-1-ene
CID 87988236
1,4-Dimethylidenecyclohexane;isocyanic acid
CID 88397032
1,2-Dimethylidenecyclohexane;isocyanic acid
CID 88494566
1,2-Dimethylidenecyclohexane;isocyanic acid
CID 88613388
1,3-Dimethylidenecyclohexane;isocyanic acid
CID 118093748
Isocyanic acid;3-methylidenepentane
CID 175123930
Methane;methylidenecyclohexane;diisocyanate
CID 18763840
1,4-Dimethylidenecyclohexane diisocyanate
CID 19909399

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methylidenecyclohexane?
The IUPAC name of isocyanic acid;methylidenecyclohexane (CID 87122855) is isocyanic acid;methylidenecyclohexane.
What is the SMILES notation for isocyanic acid;methylidenecyclohexane?
The canonical SMILES for isocyanic acid;methylidenecyclohexane is C=C1CCCCC1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methylidenecyclohexane?
The InChIKey is IQCGXYGMNVNEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12.2CHNO/c1-7-5-3-2-4-6-7;2*2-1-3/h1-6H2;2*2H.
What are the key properties of isocyanic acid;methylidenecyclohexane?
isocyanic acid;methylidenecyclohexane has a molecular weight of 182.22 g/mol, XLogP of 2.31, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methylidenecyclohexane is sourced from PubChem (CID 87122855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).