5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile

C12H9N3O2S — CID 79614520

IUPAC5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H9N3O2S/c13-6-9-5-12(18-8-9)7-14-10-1-3-11(4-2-10)15(16)17/h1-5,8,14H,7H2
InChIKeyHYZZPSMMYOBWJW-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.14
Rot. Bonds4

About 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile

5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79614520) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
PubChem CID79614520
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H9N3O2S/c13-6-9-5-12(18-8-9)7-14-10-1-3-11(4-2-10)15(16)17/h1-5,8,14H,7H2
InChIKeyHYZZPSMMYOBWJW-UHFFFAOYSA-N
XLogP3.14
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.14
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 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile (CID 79614520) is 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is HYZZPSMMYOBWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c13-6-9-5-12(18-8-9)7-14-10-1-3-11(4-2-10)15(16)17/h1-5,8,14H,7H2.
What are the key properties of 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile?
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 259.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79614520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).