1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate

C22H26N2O6-2 — CID 22769887

IUPAC1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESO=C=NC1CCC(C2(C(=O)[O-])CC=CCC2(C(=O)[O-])C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C22H28N2O6/c25-13-23-17-7-3-15(4-8-17)21(19(27)28)11-1-2-12-22(21,20(29)30)16-5-9-18(10-6-16)24-14-26/h1-2,15-18H,3-12H2,(H,27,28)(H,29,30)/p-2
InChIKeyLNCHRVCYLJFCOY-UHFFFAOYSA-L
MW414.46 g/mol
LogP0.60
Rot. Bonds6

About 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate

1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate (PubChem CID 22769887) has the molecular formula C22H26N2O6-2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate
PubChem CID22769887
Molecular FormulaC22H26N2O6-2
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate
SMILESO=C=NC1CCC(C2(C(=O)[O-])CC=CCC2(C(=O)[O-])C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C22H28N2O6/c25-13-23-17-7-3-15(4-8-17)21(19(27)28)11-1-2-12-22(21,20(29)30)16-5-9-18(10-6-16)24-14-26/h1-2,15-18H,3-12H2,(H,27,28)(H,29,30)/p-2
InChIKeyLNCHRVCYLJFCOY-UHFFFAOYSA-L
XLogP0.60
TPSA139.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate (CID 22769887) is 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate is O=C=NC1CCC(C2(C(=O)[O-])CC=CCC2(C(=O)[O-])C2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is LNCHRVCYLJFCOY-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H28N2O6/c25-13-23-17-7-3-15(4-8-17)21(19(27)28)11-1-2-12-22(21,20(29)30)16-5-9-18(10-6-16)24-14-26/h1-2,15-18H,3-12H2,(H,27,28)(H,29,30)/p-2.
What are the key properties of 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate?
1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 414.46 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-isocyanatocyclohexyl)cyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 22769887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).