1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane

C10H14N2O2 — CID 3022277

IUPAC1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
SMILESCC1(N=C=O)CCCC(CN=C=O)C1
InChIInChI=1S/C10H14N2O2/c1-10(12-8-14)4-2-3-9(5-10)6-11-7-13/h9H,2-6H2,1H3
InChIKeyKHXVVWQPIQVNRH-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.61
Rot. Bonds3

About 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane

1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane (PubChem CID 3022277) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
PubChem CID3022277
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
SMILESCC1(N=C=O)CCCC(CN=C=O)C1
InChIInChI=1S/C10H14N2O2/c1-10(12-8-14)4-2-3-9(5-10)6-11-7-13/h9H,2-6H2,1H3
InChIKeyKHXVVWQPIQVNRH-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 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane?
The IUPAC name of 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane (CID 3022277) is 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane.
What is the SMILES notation for 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane?
The canonical SMILES for 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane is CC1(N=C=O)CCCC(CN=C=O)C1.
What is the InChIKey of 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane?
The InChIKey is KHXVVWQPIQVNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(12-8-14)4-2-3-9(5-10)6-11-7-13/h9H,2-6H2,1H3.
What are the key properties of 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane?
1-isocyanato-3-(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 1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane is sourced from PubChem (CID 3022277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).