1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane

C15H18N2O2 — CID 10868969

IUPAC1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane
SMILESO=C=NC1CCC(=C=C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H18N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h14-15H,1-8H2
InChIKeyBDUBKZRZQLREAK-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.99
Rot. Bonds2

About 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane

1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane (PubChem CID 10868969) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane
PubChem CID10868969
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane
SMILESO=C=NC1CCC(=C=C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H18N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h14-15H,1-8H2
InChIKeyBDUBKZRZQLREAK-UHFFFAOYSA-N
XLogP2.99
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.99
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 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane?
The IUPAC name of 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane (CID 10868969) is 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane is O=C=NC1CCC(=C=C2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane?
The InChIKey is BDUBKZRZQLREAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h14-15H,1-8H2.
What are the key properties of 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane?
1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane has a molecular weight of 258.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane is sourced from PubChem (CID 10868969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).