[4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate

C15H20N2O3 — CID 89491292

IUPAC[4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate
SMILESN#COC1CCC(C(=O)C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H20N2O3/c16-9-20-14-7-3-12(4-8-14)15(19)11-1-5-13(6-2-11)17-10-18/h11-14H,1-8H2
InChIKeyNVIRWSHTHHCCHK-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.51
Rot. Bonds4

About [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate

[4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate (PubChem CID 89491292) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate.

Molecular Properties

Compound Name[4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate
PubChem CID89491292
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name[4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate
SMILESN#COC1CCC(C(=O)C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H20N2O3/c16-9-20-14-7-3-12(4-8-14)15(19)11-1-5-13(6-2-11)17-10-18/h11-14H,1-8H2
InChIKeyNVIRWSHTHHCCHK-UHFFFAOYSA-N
XLogP2.51
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(4-cyanatocyclohexyl) 4-isocyanatocyclohexane-1-carboxylate
CID 155791728
butane-1,4-diol;bis([4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate);molecular hydrogen;pentan-1-ol;hydrate
CID 161114052
1,6-diisocyanatocyclodecane
CID 126756380
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid
CID 87209238
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane
CID 159620253
trans-(1R,3R)-1-isocyanato-3-methoxycyclohexane
CID 130763679
4-isocyanatooxane
CID 51711953
4-[(4-aminophenyl)methyl]aniline;1,3-diisocyanatobenzene;[4-(4-isocyanatocyclohexyl)cyclohexyl] cyanate;[4-(4-isocyanatophenyl)phenyl] cyanate;pentane-1,5-diamine
CID 161388576
(4-isothiocyanatocyclohexyl) acetate
CID 10631845
1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate
CID 22769887
1,1-difluoro-4-isocyanatocyclohexane
CID 59496539
1-isocyanato-4-[(4-isocyanatocyclohexylidene)methylidene]cyclohexane
CID 10868969

Frequently Asked Questions

What is the IUPAC name of [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate?
The IUPAC name of [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate (CID 89491292) is [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate.
What is the SMILES notation for [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate?
The canonical SMILES for [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate is N#COC1CCC(C(=O)C2CCC(N=C=O)CC2)CC1.
What is the InChIKey of [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate?
The InChIKey is NVIRWSHTHHCCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-9-20-14-7-3-12(4-8-14)15(19)11-1-5-13(6-2-11)17-10-18/h11-14H,1-8H2.
What are the key properties of [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate?
[4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate has a molecular weight of 276.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-isocyanatocyclohexanecarbonyl)cyclohexyl] cyanate is sourced from PubChem (CID 89491292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).