trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane

C10H14N2O2 — CID 87195035

IUPACtrans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
SMILESO=C=NC[C@@H]1CCC[C@@H](CN=C=O)C1
InChIInChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10-/m1/s1
InChIKeyXSCLFFBWRKTMTE-NXEZZACHSA-N
MW194.23 g/mol
LogP1.46
Rot. Bonds4

About trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane

trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane (PubChem CID 87195035) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Nametrans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
PubChem CID87195035
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nametrans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane
SMILESO=C=NC[C@@H]1CCC[C@@H](CN=C=O)C1
InChIInChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10-/m1/s1
InChIKeyXSCLFFBWRKTMTE-NXEZZACHSA-N
XLogP1.46
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.46
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 trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane?
The IUPAC name of trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane (CID 87195035) is trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane.
What is the SMILES notation for trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane?
The canonical SMILES for trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane is O=C=NC[C@@H]1CCC[C@@H](CN=C=O)C1.
What is the InChIKey of trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane?
The InChIKey is XSCLFFBWRKTMTE-NXEZZACHSA-N. The full InChI is InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2/t9-,10-/m1/s1.
What are the key properties of trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane?
trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane has a molecular weight of 194.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-1,3-bis(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 87195035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).