3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole

C9H12N2 — CID 98752613

IUPAC3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole
SMILES[C-]#[N+]CCc1c(C)c[nH]c1C
InChIInChI=1S/C9H12N2/c1-7-6-11-8(2)9(7)4-5-10-3/h6,11H,4-5H2,1-2H3
InChIKeyJTEWMQQXYIXONN-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.09
Rot. Bonds2

About 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole

3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole (PubChem CID 98752613) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole.

Molecular Properties

Compound Name3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole
PubChem CID98752613
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole
SMILES[C-]#[N+]CCc1c(C)c[nH]c1C
InChIInChI=1S/C9H12N2/c1-7-6-11-8(2)9(7)4-5-10-3/h6,11H,4-5H2,1-2H3
InChIKeyJTEWMQQXYIXONN-UHFFFAOYSA-N
XLogP2.09
TPSA20.15 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole?
The IUPAC name of 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole (CID 98752613) is 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole.
What is the SMILES notation for 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole?
The canonical SMILES for 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole is [C-]#[N+]CCc1c(C)c[nH]c1C.
What is the InChIKey of 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole?
The InChIKey is JTEWMQQXYIXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-7-6-11-8(2)9(7)4-5-10-3/h6,11H,4-5H2,1-2H3.
What are the key properties of 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole?
3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole has a molecular weight of 148.21 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanoethyl)-2,4-dimethyl-1H-pyrrole is sourced from PubChem (CID 98752613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).