1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone

C14H13FN2O4 — CID 31118152

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)[nH]1
InChIInChI=1S/C14H13FN2O4/c1-8-5-11(9(2)16-8)13(18)7-21-14-6-10(15)3-4-12(14)17(19)20/h3-6,16H,7H2,1-2H3
InChIKeyOCQLHRKVCYJQDA-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.94
Rot. Bonds5

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone (PubChem CID 31118152) has the molecular formula C14H13FN2O4 and a molecular weight of 292.27 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
PubChem CID31118152
Molecular FormulaC14H13FN2O4
Molecular Weight292.27 g/mol
Exact Mass292.09
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
SMILESCc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)[nH]1
InChIInChI=1S/C14H13FN2O4/c1-8-5-11(9(2)16-8)13(18)7-21-14-6-10(15)3-4-12(14)17(19)20/h3-6,16H,7H2,1-2H3
InChIKeyOCQLHRKVCYJQDA-UHFFFAOYSA-N
XLogP2.94
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
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

2-(5-fluoro-2-nitrophenoxy)-1-(2-methoxyphenyl)ethanone
CID 8873297
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 2564498
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 7916464
2-(5-fluoro-2-nitrophenoxy)-N-methyl-N-propan-2-ylacetamide
CID 78911810
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
1-cyclopropyl-2-(5-fluoro-2-nitrophenoxy)ethanone
CID 63903263
1-(2-methoxyphenyl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885320
1-(2,5-dimethylthiophen-3-yl)-2-(5-methyl-2-nitrophenoxy)ethanone
CID 27545915
2-(5-fluoro-2-nitrophenoxy)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24570004
N-[4-[2-(5-fluoro-2-nitrophenoxy)acetyl]phenyl]propanamide
CID 7438373
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
N-(4-tert-butylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7438477

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone (CID 31118152) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone is Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
The InChIKey is OCQLHRKVCYJQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4/c1-8-5-11(9(2)16-8)13(18)7-21-14-6-10(15)3-4-12(14)17(19)20/h3-6,16H,7H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone has a molecular weight of 292.27 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-(5-fluoro-2-nitrophenoxy)ethanone is sourced from PubChem (CID 31118152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).