2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone

C13H10BrFN2O4 — CID 103483425

IUPAC2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(C(=O)COc2cc(F)c(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10BrFN2O4/c1-16-3-2-8(6-16)12(18)7-21-13-5-10(15)9(14)4-11(13)17(19)20/h2-6H,7H2,1H3
InChIKeyVDBOMOJFAVOQEC-UHFFFAOYSA-N
MW357.14 g/mol
LogP3.10
Rot. Bonds5

About 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone

2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone (PubChem CID 103483425) has the molecular formula C13H10BrFN2O4 and a molecular weight of 357.14 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
PubChem CID103483425
Molecular FormulaC13H10BrFN2O4
Molecular Weight357.14 g/mol
Exact Mass355.98
IUPAC Name2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(C(=O)COc2cc(F)c(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10BrFN2O4/c1-16-3-2-8(6-16)12(18)7-21-13-5-10(15)9(14)4-11(13)17(19)20/h2-6H,7H2,1H3
InChIKeyVDBOMOJFAVOQEC-UHFFFAOYSA-N
XLogP3.10
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 53.10
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-(4-bromo-2-chloro-5-fluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 114270934
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanimidamide
CID 103483313
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-(4-bromo-2,5-dichlorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 106544771
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
2-(2,3-difluorophenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 55144573
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone (CID 103483425) is 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(C(=O)COc2cc(F)c(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is VDBOMOJFAVOQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O4/c1-16-3-2-8(6-16)12(18)7-21-13-5-10(15)9(14)4-11(13)17(19)20/h2-6H,7H2,1H3.
What are the key properties of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone?
2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 357.14 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-1-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 103483425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).