1,2-diisocyanato-3-methylidenecyclohexane

C9H10N2O2 — CID 19431835

IUPAC1,2-diisocyanato-3-methylidenecyclohexane
SMILESC=C1CCCC(N=C=O)C1N=C=O
InChIInChI=1S/C9H10N2O2/c1-7-3-2-4-8(10-5-12)9(7)11-6-13/h8-9H,1-4H2
InChIKeyOGAGJFSGASRICV-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.14
Rot. Bonds2

About 1,2-diisocyanato-3-methylidenecyclohexane

1,2-diisocyanato-3-methylidenecyclohexane (PubChem CID 19431835) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1,2-diisocyanato-3-methylidenecyclohexane.

Molecular Properties

Compound Name1,2-diisocyanato-3-methylidenecyclohexane
PubChem CID19431835
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name1,2-diisocyanato-3-methylidenecyclohexane
SMILESC=C1CCCC(N=C=O)C1N=C=O
InChIInChI=1S/C9H10N2O2/c1-7-3-2-4-8(10-5-12)9(7)11-6-13/h8-9H,1-4H2
InChIKeyOGAGJFSGASRICV-UHFFFAOYSA-N
XLogP1.14
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.14
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanato-3-methylidenecyclohexane?
The IUPAC name of 1,2-diisocyanato-3-methylidenecyclohexane (CID 19431835) is 1,2-diisocyanato-3-methylidenecyclohexane.
What is the SMILES notation for 1,2-diisocyanato-3-methylidenecyclohexane?
The canonical SMILES for 1,2-diisocyanato-3-methylidenecyclohexane is C=C1CCCC(N=C=O)C1N=C=O.
What is the InChIKey of 1,2-diisocyanato-3-methylidenecyclohexane?
The InChIKey is OGAGJFSGASRICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-7-3-2-4-8(10-5-12)9(7)11-6-13/h8-9H,1-4H2.
What are the key properties of 1,2-diisocyanato-3-methylidenecyclohexane?
1,2-diisocyanato-3-methylidenecyclohexane has a molecular weight of 178.19 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanato-3-methylidenecyclohexane is sourced from PubChem (CID 19431835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).