1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane

C13H14N4O4 — CID 175599922

IUPAC1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CC(CN=C=O)CC(CN=C=O)(N=C=O)C1
InChIInChI=1S/C13H14N4O4/c18-7-14-4-11-1-12(5-15-8-19)3-13(2-11,17-10-21)6-16-9-20/h11-12H,1-6H2
InChIKeyZGVKFPANOBFDLB-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.48
Rot. Bonds7

About 1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane

1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane (PubChem CID 175599922) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Name1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane
PubChem CID175599922
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CC(CN=C=O)CC(CN=C=O)(N=C=O)C1
InChIInChI=1S/C13H14N4O4/c18-7-14-4-11-1-12(5-15-8-19)3-13(2-11,17-10-21)6-16-9-20/h11-12H,1-6H2
InChIKeyZGVKFPANOBFDLB-UHFFFAOYSA-N
XLogP0.48
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-1,3,5-tris(isocyanatomethyl)cyclohexane?
The IUPAC name of 1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane (CID 175599922) is 1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane.
What is the SMILES notation for 1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane?
The canonical SMILES for 1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane is O=C=NCC1CC(CN=C=O)CC(CN=C=O)(N=C=O)C1.
What is the InChIKey of 1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane?
The InChIKey is ZGVKFPANOBFDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-7-14-4-11-1-12(5-15-8-19)3-13(2-11,17-10-21)6-16-9-20/h11-12H,1-6H2.
What are the key properties of 1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane?
1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane has a molecular weight of 290.28 g/mol, XLogP of 0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 175599922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).