1-(2-isocyanatoethyl)-1-isocyanocyclohexane

C10H14N2O — CID 141301047

IUPAC1-(2-isocyanatoethyl)-1-isocyanocyclohexane
SMILES[C-]#[N+]C1(CCN=C=O)CCCCC1
InChIInChI=1S/C10H14N2O/c1-11-10(7-8-12-9-13)5-3-2-4-6-10/h2-8H2
InChIKeyOKFRSNBWTNKECG-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.33
Rot. Bonds3

About 1-(2-isocyanatoethyl)-1-isocyanocyclohexane

1-(2-isocyanatoethyl)-1-isocyanocyclohexane (PubChem CID 141301047) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(2-isocyanatoethyl)-1-isocyanocyclohexane.

Molecular Properties

Compound Name1-(2-isocyanatoethyl)-1-isocyanocyclohexane
PubChem CID141301047
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-(2-isocyanatoethyl)-1-isocyanocyclohexane
SMILES[C-]#[N+]C1(CCN=C=O)CCCCC1
InChIInChI=1S/C10H14N2O/c1-11-10(7-8-12-9-13)5-3-2-4-6-10/h2-8H2
InChIKeyOKFRSNBWTNKECG-UHFFFAOYSA-N
XLogP2.33
TPSA33.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-(2-isocyanatoethyl)-1-isocyanocyclohexane?
The IUPAC name of 1-(2-isocyanatoethyl)-1-isocyanocyclohexane (CID 141301047) is 1-(2-isocyanatoethyl)-1-isocyanocyclohexane.
What is the SMILES notation for 1-(2-isocyanatoethyl)-1-isocyanocyclohexane?
The canonical SMILES for 1-(2-isocyanatoethyl)-1-isocyanocyclohexane is [C-]#[N+]C1(CCN=C=O)CCCCC1.
What is the InChIKey of 1-(2-isocyanatoethyl)-1-isocyanocyclohexane?
The InChIKey is OKFRSNBWTNKECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-11-10(7-8-12-9-13)5-3-2-4-6-10/h2-8H2.
What are the key properties of 1-(2-isocyanatoethyl)-1-isocyanocyclohexane?
1-(2-isocyanatoethyl)-1-isocyanocyclohexane has a molecular weight of 178.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethyl)-1-isocyanocyclohexane is sourced from PubChem (CID 141301047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).