5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile

C12H8ClN3O2S — CID 79613417

IUPAC5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O2S/c13-9-1-2-11(12(4-9)16(17)18)15-6-10-3-8(5-14)7-19-10/h1-4,7,15H,6H2
InChIKeyWHCLVFXFMTZFAD-UHFFFAOYSA-N
MW293.74 g/mol
LogP3.79
Rot. Bonds4

About 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile

5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79613417) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
PubChem CID79613417
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O2S/c13-9-1-2-11(12(4-9)16(17)18)15-6-10-3-8(5-14)7-19-10/h1-4,7,15H,6H2
InChIKeyWHCLVFXFMTZFAD-UHFFFAOYSA-N
XLogP3.79
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 53.79
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

4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613505
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
CID 104814810
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
5-[(4-bromo-2,3-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 107787716
5-[(2,4,5-trichloroanilino)methyl]thiophene-3-carbonitrile
CID 79606257
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile (CID 79613417) is 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is WHCLVFXFMTZFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c13-9-1-2-11(12(4-9)16(17)18)15-6-10-3-8(5-14)7-19-10/h1-4,7,15H,6H2.
What are the key properties of 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile?
5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 293.74 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).