1-(2-isocyanatoethyl)-3-methylcyclopentane

C9H15NO — CID 84763418

IUPAC1-(2-isocyanatoethyl)-3-methylcyclopentane
SMILESCC1CCC(CCN=C=O)C1
InChIInChI=1S/C9H15NO/c1-8-2-3-9(6-8)4-5-10-7-11/h8-9H,2-6H2,1H3
InChIKeyMWUXZZOHYHBVEA-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.15
Rot. Bonds3

About 1-(2-isocyanatoethyl)-3-methylcyclopentane

1-(2-isocyanatoethyl)-3-methylcyclopentane (PubChem CID 84763418) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-(2-isocyanatoethyl)-3-methylcyclopentane.

Molecular Properties

Compound Name1-(2-isocyanatoethyl)-3-methylcyclopentane
PubChem CID84763418
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-(2-isocyanatoethyl)-3-methylcyclopentane
SMILESCC1CCC(CCN=C=O)C1
InChIInChI=1S/C9H15NO/c1-8-2-3-9(6-8)4-5-10-7-11/h8-9H,2-6H2,1H3
InChIKeyMWUXZZOHYHBVEA-UHFFFAOYSA-N
XLogP2.15
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-methylcyclopentane?
The IUPAC name of 1-(2-isocyanatoethyl)-3-methylcyclopentane (CID 84763418) is 1-(2-isocyanatoethyl)-3-methylcyclopentane.
What is the SMILES notation for 1-(2-isocyanatoethyl)-3-methylcyclopentane?
The canonical SMILES for 1-(2-isocyanatoethyl)-3-methylcyclopentane is CC1CCC(CCN=C=O)C1.
What is the InChIKey of 1-(2-isocyanatoethyl)-3-methylcyclopentane?
The InChIKey is MWUXZZOHYHBVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-8-2-3-9(6-8)4-5-10-7-11/h8-9H,2-6H2,1H3.
What are the key properties of 1-(2-isocyanatoethyl)-3-methylcyclopentane?
1-(2-isocyanatoethyl)-3-methylcyclopentane has a molecular weight of 153.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethyl)-3-methylcyclopentane is sourced from PubChem (CID 84763418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).