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

C10H14N2O2 — CID 86638774

IUPACtrans-(1S,3S)-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-/m0/s1
InChIKeyXSCLFFBWRKTMTE-UWVGGRQHSA-N
MW194.23 g/mol
LogP1.46
Rot. Bonds4

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

trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane (PubChem CID 86638774) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Nametrans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane
PubChem CID86638774
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nametrans-(1S,3S)-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-/m0/s1
InChIKeyXSCLFFBWRKTMTE-UWVGGRQHSA-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'}

Analyze trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane?
The IUPAC name of trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane (CID 86638774) is trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane.
What is the SMILES notation for trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane?
The canonical SMILES for trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane is O=C=NC[C@H]1CCC[C@H](CN=C=O)C1.
What is the InChIKey of trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane?
The InChIKey is XSCLFFBWRKTMTE-UWVGGRQHSA-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-/m0/s1.
What are the key properties of trans-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane?
trans-(1S,3S)-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-(1S,3S)-1,3-bis(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 86638774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).