2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile

C12H8FN3O4 — CID 54282455

IUPAC2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
SMILESN#CCc1cc(O)n(-c2cc([N+](=O)[O-])ccc2F)c1O
InChIInChI=1S/C12H8FN3O4/c13-9-2-1-8(16(19)20)6-10(9)15-11(17)5-7(3-4-14)12(15)18/h1-2,5-6,17-18H,3H2
InChIKeyRRSXERUYPYUTLP-UHFFFAOYSA-N
MW277.21 g/mol
LogP2.00
Rot. Bonds3

About 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile

2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile (PubChem CID 54282455) has the molecular formula C12H8FN3O4 and a molecular weight of 277.21 g/mol. Its IUPAC name is 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
PubChem CID54282455
Molecular FormulaC12H8FN3O4
Molecular Weight277.21 g/mol
Exact Mass277.05
IUPAC Name2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
SMILESN#CCc1cc(O)n(-c2cc([N+](=O)[O-])ccc2F)c1O
InChIInChI=1S/C12H8FN3O4/c13-9-2-1-8(16(19)20)6-10(9)15-11(17)5-7(3-4-14)12(15)18/h1-2,5-6,17-18H,3H2
InChIKeyRRSXERUYPYUTLP-UHFFFAOYSA-N
XLogP2.00
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 52.00
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile (CID 54282455) is 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile is N#CCc1cc(O)n(-c2cc([N+](=O)[O-])ccc2F)c1O.
What is the InChIKey of 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
The InChIKey is RRSXERUYPYUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O4/c13-9-2-1-8(16(19)20)6-10(9)15-11(17)5-7(3-4-14)12(15)18/h1-2,5-6,17-18H,3H2.
What are the key properties of 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile has a molecular weight of 277.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-5-nitrophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile is sourced from PubChem (CID 54282455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).