1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone

C14H14N2O3 — CID 14616642

IUPAC1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c([N+](=O)[O-])c(-c2ccccc2)n(C)c1C
InChIInChI=1S/C14H14N2O3/c1-9-12(10(2)17)14(16(18)19)13(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyJGZLHKVFLDRSCQ-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.11
Rot. Bonds3

About 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone

1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone (PubChem CID 14616642) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone
PubChem CID14616642
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone
SMILESCC(=O)c1c([N+](=O)[O-])c(-c2ccccc2)n(C)c1C
InChIInChI=1S/C14H14N2O3/c1-9-12(10(2)17)14(16(18)19)13(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyJGZLHKVFLDRSCQ-UHFFFAOYSA-N
XLogP3.11
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.11
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-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639
methyl 4-chloro-1,2-dimethyl-5-phenylpyrrole-3-carboxylate
CID 91672505
4-methoxy-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid
CID 67319956
1,5,6-trimethyl-4-oxo-2-phenylpyridine-3-carboxylate
CID 22159895
1-methyl-4-nitro-5-phenylpyrazol-3-amine
CID 83821863
1-(2-nitro-3-phenylphenyl)ethanone
CID 67871724
1-(2-amino-3-nitroquinolin-4-yl)ethanone
CID 19034766
1-(4-amino-2-methyl-5-phenyl-1-propylpyrrol-3-yl)ethanone
CID 12789006
1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone
CID 11638893
2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid
CID 15877242
ethyl 1-(2-hydroxyethoxymethyl)-4-nitro-2,5-diphenylpyrrole-3-carboxylate
CID 512936
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone?
The IUPAC name of 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone (CID 14616642) is 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone is CC(=O)c1c([N+](=O)[O-])c(-c2ccccc2)n(C)c1C.
What is the InChIKey of 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone?
The InChIKey is JGZLHKVFLDRSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-12(10(2)17)14(16(18)19)13(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone?
1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone has a molecular weight of 258.28 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone is sourced from PubChem (CID 14616642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).