3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine

C12H13ClN2O — CID 105498413

IUPAC3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine
SMILESO=C=NC(c1ccccc1Cl)C1CCNC1
InChIInChI=1S/C12H13ClN2O/c13-11-4-2-1-3-10(11)12(15-8-16)9-5-6-14-7-9/h1-4,9,12,14H,5-7H2
InChIKeyFCXASLAYXMQIOF-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.33
Rot. Bonds3

About 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine

3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine (PubChem CID 105498413) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine
PubChem CID105498413
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine
SMILESO=C=NC(c1ccccc1Cl)C1CCNC1
InChIInChI=1S/C12H13ClN2O/c13-11-4-2-1-3-10(11)12(15-8-16)9-5-6-14-7-9/h1-4,9,12,14H,5-7H2
InChIKeyFCXASLAYXMQIOF-UHFFFAOYSA-N
XLogP2.33
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.33
H-Bond Donors ≤ 51
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 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine?
The IUPAC name of 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine (CID 105498413) is 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine.
What is the SMILES notation for 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine?
The canonical SMILES for 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine is O=C=NC(c1ccccc1Cl)C1CCNC1.
What is the InChIKey of 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine?
The InChIKey is FCXASLAYXMQIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-11-4-2-1-3-10(11)12(15-8-16)9-5-6-14-7-9/h1-4,9,12,14H,5-7H2.
What are the key properties of 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine?
3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine has a molecular weight of 236.70 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-isocyanatomethyl]pyrrolidine is sourced from PubChem (CID 105498413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).