2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile

C12H8FN3O2S — CID 69215077

IUPAC2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1CNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8FN3O2S/c13-9-1-2-11(16(17)18)10(5-9)15-7-12-8(6-14)3-4-19-12/h1-5,15H,7H2
InChIKeyQJAKGUZTVINQFL-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.28
Rot. Bonds4

About 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile

2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 69215077) has the molecular formula C12H8FN3O2S and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile
PubChem CID69215077
Molecular FormulaC12H8FN3O2S
Molecular Weight277.28 g/mol
Exact Mass277.03
IUPAC Name2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1ccsc1CNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8FN3O2S/c13-9-1-2-11(16(17)18)10(5-9)15-7-12-8(6-14)3-4-19-12/h1-5,15H,7H2
InChIKeyQJAKGUZTVINQFL-UHFFFAOYSA-N
XLogP3.28
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile (CID 69215077) is 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile is N#Cc1ccsc1CNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is QJAKGUZTVINQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2S/c13-9-1-2-11(16(17)18)10(5-9)15-7-12-8(6-14)3-4-19-12/h1-5,15H,7H2.
What are the key properties of 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile?
2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-nitroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 69215077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).