1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone

C13H12N2O3 — CID 71725241

IUPAC1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2[N+](=O)[O-])n(C)c1
InChIInChI=1S/C13H12N2O3/c1-9(16)10-7-13(14(2)8-10)11-5-3-4-6-12(11)15(17)18/h3-8H,1-2H3
InChIKeySGSCZLIVGQLPEG-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.80
Rot. Bonds3

About 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone

1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone (PubChem CID 71725241) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone
PubChem CID71725241
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2[N+](=O)[O-])n(C)c1
InChIInChI=1S/C13H12N2O3/c1-9(16)10-7-13(14(2)8-10)11-5-3-4-6-12(11)15(17)18/h3-8H,1-2H3
InChIKeySGSCZLIVGQLPEG-UHFFFAOYSA-N
XLogP2.80
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[5-(2-nitrophenyl)furan-2-yl]ethanone
CID 2755858
1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone
CID 63064038
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
1-[5-acetyl-1,6-dimethyl-4-(2-nitrophenyl)-2H-pyridin-3-yl]ethanone
CID 174643326
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone
CID 62652991
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
nitromethane;1-phenylethanone
CID 91277497

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone (CID 71725241) is 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone is CC(=O)c1cc(-c2ccccc2[N+](=O)[O-])n(C)c1.
What is the InChIKey of 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone?
The InChIKey is SGSCZLIVGQLPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9(16)10-7-13(14(2)8-10)11-5-3-4-6-12(11)15(17)18/h3-8H,1-2H3.
What are the key properties of 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone?
1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone has a molecular weight of 244.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(2-nitrophenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 71725241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).