2-(1-isocyanatoethyl)-1-methylpyrrole

C8H10N2O — CID 83528862

IUPAC2-(1-isocyanatoethyl)-1-methylpyrrole
SMILESCC(N=C=O)c1cccn1C
InChIInChI=1S/C8H10N2O/c1-7(9-6-11)8-4-3-5-10(8)2/h3-5,7H,1-2H3
InChIKeyVTCHDZKMTCUXNL-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.42
Rot. Bonds2

About 2-(1-isocyanatoethyl)-1-methylpyrrole

2-(1-isocyanatoethyl)-1-methylpyrrole (PubChem CID 83528862) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-(1-isocyanatoethyl)-1-methylpyrrole.

Molecular Properties

Compound Name2-(1-isocyanatoethyl)-1-methylpyrrole
PubChem CID83528862
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name2-(1-isocyanatoethyl)-1-methylpyrrole
SMILESCC(N=C=O)c1cccn1C
InChIInChI=1S/C8H10N2O/c1-7(9-6-11)8-4-3-5-10(8)2/h3-5,7H,1-2H3
InChIKeyVTCHDZKMTCUXNL-UHFFFAOYSA-N
XLogP1.42
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.42
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 2-(1-isocyanatoethyl)-1-methylpyrrole?
The IUPAC name of 2-(1-isocyanatoethyl)-1-methylpyrrole (CID 83528862) is 2-(1-isocyanatoethyl)-1-methylpyrrole.
What is the SMILES notation for 2-(1-isocyanatoethyl)-1-methylpyrrole?
The canonical SMILES for 2-(1-isocyanatoethyl)-1-methylpyrrole is CC(N=C=O)c1cccn1C.
What is the InChIKey of 2-(1-isocyanatoethyl)-1-methylpyrrole?
The InChIKey is VTCHDZKMTCUXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-7(9-6-11)8-4-3-5-10(8)2/h3-5,7H,1-2H3.
What are the key properties of 2-(1-isocyanatoethyl)-1-methylpyrrole?
2-(1-isocyanatoethyl)-1-methylpyrrole has a molecular weight of 150.18 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatoethyl)-1-methylpyrrole is sourced from PubChem (CID 83528862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).