(4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate

C15H20N2O4 — CID 155791728

IUPAC(4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate
SMILESN#COC1CCC(OC(=O)C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H20N2O4/c16-9-20-13-5-7-14(8-6-13)21-15(19)11-1-3-12(4-2-11)17-10-18/h11-14H,1-8H2
InChIKeyBZVADZFPXVRJND-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.23
Rot. Bonds4

About (4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate

(4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate (PubChem CID 155791728) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate
PubChem CID155791728
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate
SMILESN#COC1CCC(OC(=O)C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H20N2O4/c16-9-20-13-5-7-14(8-6-13)21-15(19)11-1-3-12(4-2-11)17-10-18/h11-14H,1-8H2
InChIKeyBZVADZFPXVRJND-UHFFFAOYSA-N
XLogP2.23
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate?
The IUPAC name of (4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate (CID 155791728) is (4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate?
The canonical SMILES for (4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate is N#COC1CCC(OC(=O)C2CCC(N=C=O)CC2)CC1.
What is the InChIKey of (4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate?
The InChIKey is BZVADZFPXVRJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-9-20-13-5-7-14(8-6-13)21-15(19)11-1-3-12(4-2-11)17-10-18/h11-14H,1-8H2.
What are the key properties of (4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate?
(4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate is sourced from PubChem (CID 155791728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).