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

C16H16N2O4 — CID 804521

IUPAC1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H16N2O4/c1-9-15(11(3)19)16(12(4)20)10(2)17(9)13-6-5-7-14(8-13)18(21)22/h5-8H,1-4H3
InChIKeyWFYHERCCMRBYKC-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.41
Rot. Bonds4

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

1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone (PubChem CID 804521) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone
PubChem CID804521
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H16N2O4/c1-9-15(11(3)19)16(12(4)20)10(2)17(9)13-6-5-7-14(8-13)18(21)22/h5-8H,1-4H3
InChIKeyWFYHERCCMRBYKC-UHFFFAOYSA-N
XLogP3.41
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 3303914
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-Benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]ethanone
CID 57392686
2,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrrole-3-carbaldehyde
CID 618520
2-chloro-1-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]ethan-1-one
CID 2526861
1-[4-Acetyl-1-(4-amino-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone
CID 729794
Acetamide, N-[4-(3,4-diacetyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-
CID 876891
2-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-2-oxo-N,N-bis(prop-2-en-1-yl)acetamide
CID 4221182
Ethanone, 1-[2-methyl-5-(3-nitrophenyl)-1-phenyl-1H-pyrrol-3-yl]-
CID 491842
1-[4-Acetyl-1-(2-amino-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-ethanone
CID 706740
2-{[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1H-indene-1,3(2H)-dione
CID 1109647

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone (CID 804521) is 1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone?
The InChIKey is WFYHERCCMRBYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-15(11(3)19)16(12(4)20)10(2)17(9)13-6-5-7-14(8-13)18(21)22/h5-8H,1-4H3.
What are the key properties of 1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone?
1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone has a molecular weight of 300.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 804521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).