1,2,6-triisocyanato-1-methylcyclohexane

C10H11N3O3 — CID 134249349

IUPAC1,2,6-triisocyanato-1-methylcyclohexane
SMILESCC1(N=C=O)C(N=C=O)CCCC1N=C=O
InChIInChI=1S/C10H11N3O3/c1-10(13-7-16)8(11-5-14)3-2-4-9(10)12-6-15/h8-9H,2-4H2,1H3
InChIKeyHEUIHFJQRLCXOZ-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.67
Rot. Bonds3

About 1,2,6-triisocyanato-1-methylcyclohexane

1,2,6-triisocyanato-1-methylcyclohexane (PubChem CID 134249349) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1,2,6-triisocyanato-1-methylcyclohexane.

Molecular Properties

Compound Name1,2,6-triisocyanato-1-methylcyclohexane
PubChem CID134249349
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name1,2,6-triisocyanato-1-methylcyclohexane
SMILESCC1(N=C=O)C(N=C=O)CCCC1N=C=O
InChIInChI=1S/C10H11N3O3/c1-10(13-7-16)8(11-5-14)3-2-4-9(10)12-6-15/h8-9H,2-4H2,1H3
InChIKeyHEUIHFJQRLCXOZ-UHFFFAOYSA-N
XLogP0.67
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,2,6-triisocyanato-1-methylcyclohexane?
The IUPAC name of 1,2,6-triisocyanato-1-methylcyclohexane (CID 134249349) is 1,2,6-triisocyanato-1-methylcyclohexane.
What is the SMILES notation for 1,2,6-triisocyanato-1-methylcyclohexane?
The canonical SMILES for 1,2,6-triisocyanato-1-methylcyclohexane is CC1(N=C=O)C(N=C=O)CCCC1N=C=O.
What is the InChIKey of 1,2,6-triisocyanato-1-methylcyclohexane?
The InChIKey is HEUIHFJQRLCXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-10(13-7-16)8(11-5-14)3-2-4-9(10)12-6-15/h8-9H,2-4H2,1H3.
What are the key properties of 1,2,6-triisocyanato-1-methylcyclohexane?
1,2,6-triisocyanato-1-methylcyclohexane has a molecular weight of 221.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-triisocyanato-1-methylcyclohexane is sourced from PubChem (CID 134249349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).