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

C12H8ClN3O2S — CID 82864968

IUPAC5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc([N+](=O)[O-])c(Cl)c2)c1
InChIInChI=1S/C12H8ClN3O2S/c13-11-4-9(1-2-12(11)16(17)18)15-6-10-3-8(5-14)7-19-10/h1-4,7,15H,6H2
InChIKeyIRJMEXLUSHJWCV-UHFFFAOYSA-N
MW293.74 g/mol
LogP3.79
Rot. Bonds4

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

5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 82864968) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
PubChem CID82864968
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc([N+](=O)[O-])c(Cl)c2)c1
InChIInChI=1S/C12H8ClN3O2S/c13-11-4-9(1-2-12(11)16(17)18)15-6-10-3-8(5-14)7-19-10/h1-4,7,15H,6H2
InChIKeyIRJMEXLUSHJWCV-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

5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417
2-chloro-4-[(4-cyanothiophen-2-yl)methylamino]benzamide
CID 79613768
3-chloro-4-nitro-N-(thiophen-2-ylmethyl)aniline
CID 82864236
5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613505
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
5-[(3,5-dichloroanilino)methyl]thiophene-3-carbonitrile
CID 79605817
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 82864893
2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
CID 82864309
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 102837137
2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid
CID 82888790

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile (CID 82864968) is 5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc([N+](=O)[O-])c(Cl)c2)c1.
What is the InChIKey of 5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is IRJMEXLUSHJWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c13-11-4-9(1-2-12(11)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-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile?
5-[(3-chloro-4-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-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 82864968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).