2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile

C12H9N3O2S — CID 154734310

IUPAC2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile
SMILESCc1sc(N)c(C#N)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O2S/c1-7-11(10(6-13)12(14)18-7)8-3-2-4-9(5-8)15(16)17/h2-5H,14H2,1H3
InChIKeyXPGQUYDVOISMKJ-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.09
Rot. Bonds2

About 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile

2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile (PubChem CID 154734310) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile
PubChem CID154734310
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile
SMILESCc1sc(N)c(C#N)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O2S/c1-7-11(10(6-13)12(14)18-7)8-3-2-4-9(5-8)15(16)17/h2-5H,14H2,1H3
InChIKeyXPGQUYDVOISMKJ-UHFFFAOYSA-N
XLogP3.09
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.09
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-amino-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 16790602
2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
CID 2772313
5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 139215856
3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile
CID 10633155
2,4-dimethyl-5-(3-nitrophenyl)thiophen-3-amine
CID 53443585
2-amino-4-(3-methylphenyl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5209576
2-amino-6-nitro-1-benzothiophene-3-carbonitrile
CID 14122311
4-cyano-1,5-dimethyl-3-[4-(3-nitrophenyl)phenyl]pyrrole-2-carboxylic acid
CID 143040561
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 142659202
ethyl 2-amino-5-bromo-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 11057744
3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile
CID 11097466

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile?
The IUPAC name of 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile (CID 154734310) is 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile?
The canonical SMILES for 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile is Cc1sc(N)c(C#N)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile?
The InChIKey is XPGQUYDVOISMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-7-11(10(6-13)12(14)18-7)8-3-2-4-9(5-8)15(16)17/h2-5H,14H2,1H3.
What are the key properties of 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile?
2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile has a molecular weight of 259.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile is sourced from PubChem (CID 154734310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).