3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine

C13H16N2O — CID 105469883

IUPAC3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine
SMILESCc1ccc(C(N=C=O)C2CCNC2)cc1
InChIInChI=1S/C13H16N2O/c1-10-2-4-11(5-3-10)13(15-9-16)12-6-7-14-8-12/h2-5,12-14H,6-8H2,1H3
InChIKeyKWCULLHBXJELOE-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.98
Rot. Bonds3

About 3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine

3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine (PubChem CID 105469883) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine
PubChem CID105469883
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine
SMILESCc1ccc(C(N=C=O)C2CCNC2)cc1
InChIInChI=1S/C13H16N2O/c1-10-2-4-11(5-3-10)13(15-9-16)12-6-7-14-8-12/h2-5,12-14H,6-8H2,1H3
InChIKeyKWCULLHBXJELOE-UHFFFAOYSA-N
XLogP1.98
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.98
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-[isocyanato-(4-methylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine (CID 105469883) is 3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine is Cc1ccc(C(N=C=O)C2CCNC2)cc1.
What is the InChIKey of 3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine?
The InChIKey is KWCULLHBXJELOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-2-4-11(5-3-10)13(15-9-16)12-6-7-14-8-12/h2-5,12-14H,6-8H2,1H3.
What are the key properties of 3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine?
3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine has a molecular weight of 216.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[isocyanato-(4-methylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 105469883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).