1-(3-isocyanatophenyl)-2,5-dimethylpyrrole

C13H12N2O — CID 169355840

IUPAC1-(3-isocyanatophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1cccc(N=C=O)c1
InChIInChI=1S/C13H12N2O/c1-10-6-7-11(2)15(10)13-5-3-4-12(8-13)14-9-16/h3-8H,1-2H3
InChIKeyMTIYJRXOJILEKM-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.06
Rot. Bonds2

About 1-(3-isocyanatophenyl)-2,5-dimethylpyrrole

1-(3-isocyanatophenyl)-2,5-dimethylpyrrole (PubChem CID 169355840) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(3-isocyanatophenyl)-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-(3-isocyanatophenyl)-2,5-dimethylpyrrole
PubChem CID169355840
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name1-(3-isocyanatophenyl)-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1cccc(N=C=O)c1
InChIInChI=1S/C13H12N2O/c1-10-6-7-11(2)15(10)13-5-3-4-12(8-13)14-9-16/h3-8H,1-2H3
InChIKeyMTIYJRXOJILEKM-UHFFFAOYSA-N
XLogP3.06
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-isocyanatophenyl)-2,5-dimethylpyrrole?
The IUPAC name of 1-(3-isocyanatophenyl)-2,5-dimethylpyrrole (CID 169355840) is 1-(3-isocyanatophenyl)-2,5-dimethylpyrrole.
What is the SMILES notation for 1-(3-isocyanatophenyl)-2,5-dimethylpyrrole?
The canonical SMILES for 1-(3-isocyanatophenyl)-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1cccc(N=C=O)c1.
What is the InChIKey of 1-(3-isocyanatophenyl)-2,5-dimethylpyrrole?
The InChIKey is MTIYJRXOJILEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-10-6-7-11(2)15(10)13-5-3-4-12(8-13)14-9-16/h3-8H,1-2H3.
What are the key properties of 1-(3-isocyanatophenyl)-2,5-dimethylpyrrole?
1-(3-isocyanatophenyl)-2,5-dimethylpyrrole has a molecular weight of 212.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatophenyl)-2,5-dimethylpyrrole is sourced from PubChem (CID 169355840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).