1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine

C12H12Cl2N2O — CID 59419452

IUPAC1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine
SMILESO=C=Nc1c(Cl)cc(CN2CCCC2)cc1Cl
InChIInChI=1S/C12H12Cl2N2O/c13-10-5-9(7-16-3-1-2-4-16)6-11(14)12(10)15-8-17/h5-6H,1-4,7H2
InChIKeyWPDWQLIEIBDTPC-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.56
Rot. Bonds3

About 1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine

1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine (PubChem CID 59419452) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine
PubChem CID59419452
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine
SMILESO=C=Nc1c(Cl)cc(CN2CCCC2)cc1Cl
InChIInChI=1S/C12H12Cl2N2O/c13-10-5-9(7-16-3-1-2-4-16)6-11(14)12(10)15-8-17/h5-6H,1-4,7H2
InChIKeyWPDWQLIEIBDTPC-UHFFFAOYSA-N
XLogP3.56
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.56
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-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine?
The IUPAC name of 1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine (CID 59419452) is 1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine.
What is the SMILES notation for 1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine?
The canonical SMILES for 1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine is O=C=Nc1c(Cl)cc(CN2CCCC2)cc1Cl.
What is the InChIKey of 1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine?
The InChIKey is WPDWQLIEIBDTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c13-10-5-9(7-16-3-1-2-4-16)6-11(14)12(10)15-8-17/h5-6H,1-4,7H2.
What are the key properties of 1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine?
1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine has a molecular weight of 271.15 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-isocyanatophenyl)methyl]pyrrolidine is sourced from PubChem (CID 59419452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).