2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile

C12H8ClN3O2S — CID 58625975

IUPAC2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile
SMILESCc1cc(C#N)c(Nc2ccc(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H8ClN3O2S/c1-7-4-8(6-14)12(19-7)15-10-3-2-9(13)5-11(10)16(17)18/h2-5,15H,1H3
InChIKeyDUHFIPZTTCXXFI-UHFFFAOYSA-N
MW293.74 g/mol
LogP4.23
Rot. Bonds3

About 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile

2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile (PubChem CID 58625975) has the molecular formula C12H8ClN3O2S and a molecular weight of 293.74 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile
PubChem CID58625975
Molecular FormulaC12H8ClN3O2S
Molecular Weight293.74 g/mol
Exact Mass293.00
IUPAC Name2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile
SMILESCc1cc(C#N)c(Nc2ccc(Cl)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H8ClN3O2S/c1-7-4-8(6-14)12(19-7)15-10-3-2-9(13)5-11(10)16(17)18/h2-5,15H,1H3
InChIKeyDUHFIPZTTCXXFI-UHFFFAOYSA-N
XLogP4.23
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.74
LogP ≤ 54.23
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

2-(2-aminoanilino)-5-methylthiophene-3-carbonitrile;5-methyl-2-(2-nitroanilino)thiophene-3-carbonitrile
CID 69022597
3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
CID 12888773
5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
CID 62492719
N-(4-chloro-2-nitrophenyl)-4-cyanobenzamide
CID 103601732
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline
CID 63429548
4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile?
The IUPAC name of 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile (CID 58625975) is 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile.
What is the SMILES notation for 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile?
The canonical SMILES for 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile is Cc1cc(C#N)c(Nc2ccc(Cl)cc2[N+](=O)[O-])s1.
What is the InChIKey of 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile?
The InChIKey is DUHFIPZTTCXXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2S/c1-7-4-8(6-14)12(19-7)15-10-3-2-9(13)5-11(10)16(17)18/h2-5,15H,1H3.
What are the key properties of 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile?
2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile has a molecular weight of 293.74 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitroanilino)-5-methylthiophene-3-carbonitrile is sourced from PubChem (CID 58625975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).