1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine

C16H19ClN2O — CID 117112705

IUPAC1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine
SMILESO=C=NC1(c2c(Cl)cccc2N2CCCC2)CCCC1
InChIInChI=1S/C16H19ClN2O/c17-13-6-5-7-14(19-10-3-4-11-19)15(13)16(18-12-20)8-1-2-9-16/h5-7H,1-4,8-11H2
InChIKeyJQZFHAZATRBIJY-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.05
Rot. Bonds3

About 1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine

1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine (PubChem CID 117112705) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine
PubChem CID117112705
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine
SMILESO=C=NC1(c2c(Cl)cccc2N2CCCC2)CCCC1
InChIInChI=1S/C16H19ClN2O/c17-13-6-5-7-14(19-10-3-4-11-19)15(13)16(18-12-20)8-1-2-9-16/h5-7H,1-4,8-11H2
InChIKeyJQZFHAZATRBIJY-UHFFFAOYSA-N
XLogP4.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.05
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-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine?
The IUPAC name of 1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine (CID 117112705) is 1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine is O=C=NC1(c2c(Cl)cccc2N2CCCC2)CCCC1.
What is the InChIKey of 1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine?
The InChIKey is JQZFHAZATRBIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c17-13-6-5-7-14(19-10-3-4-11-19)15(13)16(18-12-20)8-1-2-9-16/h5-7H,1-4,8-11H2.
What are the key properties of 1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine?
1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine has a molecular weight of 290.79 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine is sourced from PubChem (CID 117112705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).