2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane

C18H28N2O2 — CID 150487523

IUPAC2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
SMILESO=C=NCC1CCCC(CN=C=O)C(C2CCCCCC2)C1
InChIInChI=1S/C18H28N2O2/c21-13-19-11-15-6-5-9-17(12-20-14-22)18(10-15)16-7-3-1-2-4-8-16/h15-18H,1-12H2
InChIKeyHVCJUHZKXSFEBN-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.05
Rot. Bonds5

About 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane

2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane (PubChem CID 150487523) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane.

Molecular Properties

Compound Name2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
PubChem CID150487523
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
SMILESO=C=NCC1CCCC(CN=C=O)C(C2CCCCCC2)C1
InChIInChI=1S/C18H28N2O2/c21-13-19-11-15-6-5-9-17(12-20-14-22)18(10-15)16-7-3-1-2-4-8-16/h15-18H,1-12H2
InChIKeyHVCJUHZKXSFEBN-UHFFFAOYSA-N
XLogP4.05
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.05
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 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane?
The IUPAC name of 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane (CID 150487523) is 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane.
What is the SMILES notation for 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane?
The canonical SMILES for 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane is O=C=NCC1CCCC(CN=C=O)C(C2CCCCCC2)C1.
What is the InChIKey of 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane?
The InChIKey is HVCJUHZKXSFEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c21-13-19-11-15-6-5-9-17(12-20-14-22)18(10-15)16-7-3-1-2-4-8-16/h15-18H,1-12H2.
What are the key properties of 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane?
2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane has a molecular weight of 304.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane is sourced from PubChem (CID 150487523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).