2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile

C17H11N3O2S — CID 126539633

IUPAC2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)csc1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H11N3O2S/c18-10-13-14(12-6-2-1-3-7-12)11-23-17(13)19-15-8-4-5-9-16(15)20(21)22/h1-9,11,19H
InChIKeyVTLJAPZEBKJFKE-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.94
Rot. Bonds4

About 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile

2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile (PubChem CID 126539633) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile
PubChem CID126539633
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)csc1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H11N3O2S/c18-10-13-14(12-6-2-1-3-7-12)11-23-17(13)19-15-8-4-5-9-16(15)20(21)22/h1-9,11,19H
InChIKeyVTLJAPZEBKJFKE-UHFFFAOYSA-N
XLogP4.94
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.94
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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Related Compounds

N-(2-nitrophenyl)-2-phenyl-6-(4-phenylphenyl)aniline
CID 177082964
2-anilino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 13398047
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231
7-methyl-2-(2-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 18422360
2-cyano-N-(3-cyano-4-phenylthiophen-2-yl)acetamide
CID 46731752
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
4-methyl-2-(2-nitroanilino)furan-3-carbonitrile
CID 156806933
5-(2-nitroanilino)-2-propan-2-yl-1,3-thiazole-4-carbonitrile
CID 21093483
3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 53270987
2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
CID 69022597
2-amino-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 16790602
2-anilino-4-(2-fluorophenyl)thiophene-3-carbonitrile
CID 126539466

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile (CID 126539633) is 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile is N#Cc1c(-c2ccccc2)csc1Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile?
The InChIKey is VTLJAPZEBKJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-10-13-14(12-6-2-1-3-7-12)11-23-17(13)19-15-8-4-5-9-16(15)20(21)22/h1-9,11,19H.
What are the key properties of 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile?
2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile has a molecular weight of 321.36 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 126539633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).