1-(2-isocyanatoethyl)-4-methoxycyclohexane

C10H17NO2 — CID 84769134

IUPAC1-(2-isocyanatoethyl)-4-methoxycyclohexane
SMILESCOC1CCC(CCN=C=O)CC1
InChIInChI=1S/C10H17NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h9-10H,2-7H2,1H3
InChIKeyROAADEKWGXZJAB-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.92
Rot. Bonds4

About 1-(2-isocyanatoethyl)-4-methoxycyclohexane

1-(2-isocyanatoethyl)-4-methoxycyclohexane (PubChem CID 84769134) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(2-isocyanatoethyl)-4-methoxycyclohexane.

Molecular Properties

Compound Name1-(2-isocyanatoethyl)-4-methoxycyclohexane
PubChem CID84769134
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-(2-isocyanatoethyl)-4-methoxycyclohexane
SMILESCOC1CCC(CCN=C=O)CC1
InChIInChI=1S/C10H17NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h9-10H,2-7H2,1H3
InChIKeyROAADEKWGXZJAB-UHFFFAOYSA-N
XLogP1.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2-isocyanatoethyl)-4-methoxycyclohexane?
The IUPAC name of 1-(2-isocyanatoethyl)-4-methoxycyclohexane (CID 84769134) is 1-(2-isocyanatoethyl)-4-methoxycyclohexane.
What is the SMILES notation for 1-(2-isocyanatoethyl)-4-methoxycyclohexane?
The canonical SMILES for 1-(2-isocyanatoethyl)-4-methoxycyclohexane is COC1CCC(CCN=C=O)CC1.
What is the InChIKey of 1-(2-isocyanatoethyl)-4-methoxycyclohexane?
The InChIKey is ROAADEKWGXZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h9-10H,2-7H2,1H3.
What are the key properties of 1-(2-isocyanatoethyl)-4-methoxycyclohexane?
1-(2-isocyanatoethyl)-4-methoxycyclohexane has a molecular weight of 183.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethyl)-4-methoxycyclohexane is sourced from PubChem (CID 84769134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).