1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole

C13H12N2O2 — CID 66549948

IUPAC1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole
SMILESC=Cn1cc(-c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O2/c1-3-14-8-12(13(9-14)15(16)17)11-6-4-10(2)5-7-11/h3-9H,1H2,2H3
InChIKeySGKUBVSAPGUBFN-UHFFFAOYSA-N
MW228.25 g/mol
LogP3.47
Rot. Bonds3

About 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole

1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole (PubChem CID 66549948) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole.

Molecular Properties

Compound Name1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole
PubChem CID66549948
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole
SMILESC=Cn1cc(-c2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O2/c1-3-14-8-12(13(9-14)15(16)17)11-6-4-10(2)5-7-11/h3-9H,1H2,2H3
InChIKeySGKUBVSAPGUBFN-UHFFFAOYSA-N
XLogP3.47
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole?
The IUPAC name of 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole (CID 66549948) is 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole.
What is the SMILES notation for 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole?
The canonical SMILES for 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole is C=Cn1cc(-c2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole?
The InChIKey is SGKUBVSAPGUBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-3-14-8-12(13(9-14)15(16)17)11-6-4-10(2)5-7-11/h3-9H,1H2,2H3.
What are the key properties of 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole?
1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole has a molecular weight of 228.25 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-(4-methylphenyl)-4-nitropyrrole is sourced from PubChem (CID 66549948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).