1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone

C21H20N2O3 — CID 57392686

IUPAC1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H20N2O3/c1-14-20(16(3)24)21(18-9-11-19(12-10-18)23(25)26)15(2)22(14)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyPWYQJOKDOYINBX-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.93
Rot. Bonds5

About 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone

1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone (PubChem CID 57392686) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone
PubChem CID57392686
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H20N2O3/c1-14-20(16(3)24)21(18-9-11-19(12-10-18)23(25)26)15(2)22(14)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyPWYQJOKDOYINBX-UHFFFAOYSA-N
XLogP4.93
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.93
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

Jwh-205
CID 44397436
Jwh-209
CID 44397465
1-(2-methyl-1-pentyl-1H-indol-3-yl)-2-o-tolylethanone
CID 44397635
naphthalen-1-yl(5-(3-nitrophenyl)-1-pentyl-1H-pyrrol-3-yl)methanone
CID 44418344
1-(4-nitrobenzyl)-1H-indole-3-carbaldehyde
CID 883381
2-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 3303914
3((Dimethylamino)methyl)-1,2,3,9-tetrahydro-9-methyl-4H-carbazol-4-one
CID 2818489
3-(4-Nitro-phenyl)-1-(2,4,5-trimethyl-1H-pyrrol-3-yl)-propenone
CID 5759327
1-[4-Acetyl-1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 658866
1,1'-(1-benzyl-2,5-dimethyl-1H-pyrrole-3,4-diyl)diethanone
CID 3858776
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-piperidylethan-1-one
CID 4095895
Ethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 9929654

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone (CID 57392686) is 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone is CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C.
What is the InChIKey of 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone?
The InChIKey is PWYQJOKDOYINBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-20(16(3)24)21(18-9-11-19(12-10-18)23(25)26)15(2)22(14)13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3.
What are the key properties of 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone?
1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone has a molecular weight of 348.40 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 57392686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).