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

C13H11N3O2S — CID 79613505

IUPAC5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESCc1ccc(NCc2cc(C#N)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O2S/c1-9-2-3-12(13(4-9)16(17)18)15-7-11-5-10(6-14)8-19-11/h2-5,8,15H,7H2,1H3
InChIKeyBOYUKXTVMPKHAT-UHFFFAOYSA-N
MW273.32 g/mol
LogP3.45
Rot. Bonds4

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

5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79613505) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
PubChem CID79613505
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESCc1ccc(NCc2cc(C#N)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O2S/c1-9-2-3-12(13(4-9)16(17)18)15-7-11-5-10(6-14)8-19-11/h2-5,8,15H,7H2,1H3
InChIKeyBOYUKXTVMPKHAT-UHFFFAOYSA-N
XLogP3.45
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 53.45
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-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
CID 104814810
5-[(2-methoxy-4-methylanilino)methyl]thiophene-3-carbonitrile
CID 79614375
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
5-[(4-iodo-2-methylanilino)methyl]thiophene-3-carbonitrile
CID 79613761
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
CID 79613516
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile (CID 79613505) is 5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile is Cc1ccc(NCc2cc(C#N)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is BOYUKXTVMPKHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-9-2-3-12(13(4-9)16(17)18)15-7-11-5-10(6-14)8-19-11/h2-5,8,15H,7H2,1H3.
What are the key properties of 5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile?
5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 273.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).