4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane

C10H14N2O2 — CID 87111589

IUPAC4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane
SMILESCC1(CN=C=O)CCC(N=C=O)CC1
InChIInChI=1S/C10H14N2O2/c1-10(6-11-7-13)4-2-9(3-5-10)12-8-14/h9H,2-6H2,1H3
InChIKeyMIQGNUWDRNITLN-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.61
Rot. Bonds3

About 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane

4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane (PubChem CID 87111589) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane.

Molecular Properties

Compound Name4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane
PubChem CID87111589
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane
SMILESCC1(CN=C=O)CCC(N=C=O)CC1
InChIInChI=1S/C10H14N2O2/c1-10(6-11-7-13)4-2-9(3-5-10)12-8-14/h9H,2-6H2,1H3
InChIKeyMIQGNUWDRNITLN-UHFFFAOYSA-N
XLogP1.61
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane?
The IUPAC name of 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane (CID 87111589) is 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane.
What is the SMILES notation for 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane?
The canonical SMILES for 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane is CC1(CN=C=O)CCC(N=C=O)CC1.
What is the InChIKey of 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane?
The InChIKey is MIQGNUWDRNITLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(6-11-7-13)4-2-9(3-5-10)12-8-14/h9H,2-6H2,1H3.
What are the key properties of 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane?
4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane has a molecular weight of 194.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-(isocyanatomethyl)-1-methylcyclohexane is sourced from PubChem (CID 87111589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).