(2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone

C12H9FN2O5 — CID 67023816

IUPAC(2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)n2cccc2F)c([N+](=O)[O-])cc1O
InChIInChI=1S/C12H9FN2O5/c1-20-10-5-7(8(15(18)19)6-9(10)16)12(17)14-4-2-3-11(14)13/h2-6,16H,1H3
InChIKeyQWJOWDJIJUSPEE-UHFFFAOYSA-N
MW280.21 g/mol
LogP1.94
Rot. Bonds3

About (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone

(2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone (PubChem CID 67023816) has the molecular formula C12H9FN2O5 and a molecular weight of 280.21 g/mol. Its IUPAC name is (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
PubChem CID67023816
Molecular FormulaC12H9FN2O5
Molecular Weight280.21 g/mol
Exact Mass280.05
IUPAC Name(2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)n2cccc2F)c([N+](=O)[O-])cc1O
InChIInChI=1S/C12H9FN2O5/c1-20-10-5-7(8(15(18)19)6-9(10)16)12(17)14-4-2-3-11(14)13/h2-6,16H,1H3
InChIKeyQWJOWDJIJUSPEE-UHFFFAOYSA-N
XLogP1.94
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
CID 73117320
2-methoxy-5-nitro-4-phenylphenol
CID 134907742
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
CID 140882285
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630171
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027

Frequently Asked Questions

What is the IUPAC name of (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone?
The IUPAC name of (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone (CID 67023816) is (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone.
What is the SMILES notation for (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone?
The canonical SMILES for (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone is COc1cc(C(=O)n2cccc2F)c([N+](=O)[O-])cc1O.
What is the InChIKey of (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone?
The InChIKey is QWJOWDJIJUSPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O5/c1-20-10-5-7(8(15(18)19)6-9(10)16)12(17)14-4-2-3-11(14)13/h2-6,16H,1H3.
What are the key properties of (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone?
(2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone has a molecular weight of 280.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoropyrrol-1-yl)-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 67023816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).