1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane

C16H23N2O3P — CID 57319070

IUPAC1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane
SMILESO=C=NC1CCC(C(CP=O)C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C16H23N2O3P/c19-10-17-14-5-1-12(2-6-14)16(9-22-21)13-3-7-15(8-4-13)18-11-20/h12-16H,1-9H2
InChIKeyIHAFKQJNHBKGQE-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.68
Rot. Bonds6

About 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane

1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane (PubChem CID 57319070) has the molecular formula C16H23N2O3P and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane
PubChem CID57319070
Molecular FormulaC16H23N2O3P
Molecular Weight322.35 g/mol
Exact Mass322.14
IUPAC Name1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane
SMILESO=C=NC1CCC(C(CP=O)C2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C16H23N2O3P/c19-10-17-14-5-1-12(2-6-14)16(9-22-21)13-3-7-15(8-4-13)18-11-20/h12-16H,1-9H2
InChIKeyIHAFKQJNHBKGQE-UHFFFAOYSA-N
XLogP3.68
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane?
The IUPAC name of 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane (CID 57319070) is 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane.
What is the SMILES notation for 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane?
The canonical SMILES for 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane is O=C=NC1CCC(C(CP=O)C2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane?
The InChIKey is IHAFKQJNHBKGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N2O3P/c19-10-17-14-5-1-12(2-6-14)16(9-22-21)13-3-7-15(8-4-13)18-11-20/h12-16H,1-9H2.
What are the key properties of 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane?
1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane has a molecular weight of 322.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[1-(4-isocyanatocyclohexyl)-2-phosphorosoethyl]cyclohexane is sourced from PubChem (CID 57319070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).