1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone

C13H12N2O3 — CID 14616639

IUPAC1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3/c1-8-11(9(2)16)13(15(17)18)12(14-8)10-6-4-3-5-7-10/h3-7,14H,1-2H3
InChIKeyAKAMTZAMOXLBFD-UHFFFAOYSA-N
MW244.25 g/mol
LogP3.10
Rot. Bonds3

About 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone

1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone (PubChem CID 14616639) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
PubChem CID14616639
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3/c1-8-11(9(2)16)13(15(17)18)12(14-8)10-6-4-3-5-7-10/h3-7,14H,1-2H3
InChIKeyAKAMTZAMOXLBFD-UHFFFAOYSA-N
XLogP3.10
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 53.10
H-Bond Donors ≤ 51
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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Related Compounds

1-[2-methyl-4-(methylamino)-5-phenyl-1H-pyrrol-3-yl]ethanone
CID 3028306
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone
CID 14616642
1-(6-methyl-2-phenyl-1H-indol-3-yl)ethanone
CID 139093839
2-(3,4-dimethylphenyl)-3-iodo-4-nitro-5-phenyl-1H-pyrrole
CID 102106407
1-(2-nitro-3-phenylphenyl)ethanone
CID 67871724
ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate
CID 102431762
1-(6-iodo-3-methyl-2-nitrophenyl)ethanone
CID 171016530
1-[2,4-dimethyl-5-(5-methyl-2-phenyl-1,3-thiazol-4-yl)-1H-pyrrol-3-yl]ethanone
CID 9398584
2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)benzoic acid
CID 139827312
methyl 2-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-oxoacetate
CID 122401334
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone (CID 14616639) is 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone is CC(=O)c1c(C)[nH]c(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is AKAMTZAMOXLBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-11(9(2)16)13(15(17)18)12(14-8)10-6-4-3-5-7-10/h3-7,14H,1-2H3.
What are the key properties of 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone?
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 244.25 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 14616639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).