1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane

C15H24N2O2 — CID 86062180

IUPAC1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane
SMILESCCC(CCCCC1CCC(N=C=O)CC1)N=C=O
InChIInChI=1S/C15H24N2O2/c1-2-14(16-11-18)6-4-3-5-13-7-9-15(10-8-13)17-12-19/h13-15H,2-10H2,1H3
InChIKeyPNYHZKUJMRPECV-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.56
Rot. Bonds8

About 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane

1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane (PubChem CID 86062180) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane
PubChem CID86062180
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane
SMILESCCC(CCCCC1CCC(N=C=O)CC1)N=C=O
InChIInChI=1S/C15H24N2O2/c1-2-14(16-11-18)6-4-3-5-13-7-9-15(10-8-13)17-12-19/h13-15H,2-10H2,1H3
InChIKeyPNYHZKUJMRPECV-UHFFFAOYSA-N
XLogP3.56
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane?
The IUPAC name of 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane (CID 86062180) is 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane.
What is the SMILES notation for 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane?
The canonical SMILES for 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane is CCC(CCCCC1CCC(N=C=O)CC1)N=C=O.
What is the InChIKey of 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane?
The InChIKey is PNYHZKUJMRPECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-2-14(16-11-18)6-4-3-5-13-7-9-15(10-8-13)17-12-19/h13-15H,2-10H2,1H3.
What are the key properties of 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane?
1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane has a molecular weight of 264.37 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(5-isocyanatoheptyl)cyclohexane is sourced from PubChem (CID 86062180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).