4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane

C11H13N3O3 — CID 91328789

IUPAC4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1(CN=C=O)CCC(N=C=O)CC1
InChIInChI=1S/C11H13N3O3/c15-7-12-5-11(6-13-8-16)3-1-10(2-4-11)14-9-17/h10H,1-6H2
InChIKeyWPUNQUBRBOLUNB-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.92
Rot. Bonds5

About 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane

4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane (PubChem CID 91328789) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Name4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane
PubChem CID91328789
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1(CN=C=O)CCC(N=C=O)CC1
InChIInChI=1S/C11H13N3O3/c15-7-12-5-11(6-13-8-16)3-1-10(2-4-11)14-9-17/h10H,1-6H2
InChIKeyWPUNQUBRBOLUNB-UHFFFAOYSA-N
XLogP0.92
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.92
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 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane?
The IUPAC name of 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane (CID 91328789) is 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane.
What is the SMILES notation for 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane?
The canonical SMILES for 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane is O=C=NCC1(CN=C=O)CCC(N=C=O)CC1.
What is the InChIKey of 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane?
The InChIKey is WPUNQUBRBOLUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-7-12-5-11(6-13-8-16)3-1-10(2-4-11)14-9-17/h10H,1-6H2.
What are the key properties of 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane?
4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane has a molecular weight of 235.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1,1-bis(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 91328789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).