1-(isocyanatomethyl)-3-methoxycyclohexane

C9H15NO2 — CID 86105282

IUPAC1-(isocyanatomethyl)-3-methoxycyclohexane
SMILESCOC1CCCC(CN=C=O)C1
InChIInChI=1S/C9H15NO2/c1-12-9-4-2-3-8(5-9)6-10-7-11/h8-9H,2-6H2,1H3
InChIKeyRWBHRYCLMMBHPL-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.53
Rot. Bonds3

About 1-(isocyanatomethyl)-3-methoxycyclohexane

1-(isocyanatomethyl)-3-methoxycyclohexane (PubChem CID 86105282) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-3-methoxycyclohexane.

Molecular Properties

Compound Name1-(isocyanatomethyl)-3-methoxycyclohexane
PubChem CID86105282
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(isocyanatomethyl)-3-methoxycyclohexane
SMILESCOC1CCCC(CN=C=O)C1
InChIInChI=1S/C9H15NO2/c1-12-9-4-2-3-8(5-9)6-10-7-11/h8-9H,2-6H2,1H3
InChIKeyRWBHRYCLMMBHPL-UHFFFAOYSA-N
XLogP1.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.53
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-(isocyanatomethyl)-3-methoxycyclohexane?
The IUPAC name of 1-(isocyanatomethyl)-3-methoxycyclohexane (CID 86105282) is 1-(isocyanatomethyl)-3-methoxycyclohexane.
What is the SMILES notation for 1-(isocyanatomethyl)-3-methoxycyclohexane?
The canonical SMILES for 1-(isocyanatomethyl)-3-methoxycyclohexane is COC1CCCC(CN=C=O)C1.
What is the InChIKey of 1-(isocyanatomethyl)-3-methoxycyclohexane?
The InChIKey is RWBHRYCLMMBHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9-4-2-3-8(5-9)6-10-7-11/h8-9H,2-6H2,1H3.
What are the key properties of 1-(isocyanatomethyl)-3-methoxycyclohexane?
1-(isocyanatomethyl)-3-methoxycyclohexane has a molecular weight of 169.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-3-methoxycyclohexane is sourced from PubChem (CID 86105282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).