4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile

C13H11N3O2S — CID 34014220

IUPAC4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
SMILESCc1ccsc1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O2S/c1-9-4-5-19-13(9)8-15-11-3-2-10(7-14)6-12(11)16(17)18/h2-6,15H,8H2,1H3
InChIKeyHWUSQZBTHXLKKU-UHFFFAOYSA-N
MW273.32 g/mol
LogP3.45
Rot. Bonds4

About 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile

4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile (PubChem CID 34014220) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
PubChem CID34014220
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
SMILESCc1ccsc1CNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O2S/c1-9-4-5-19-13(9)8-15-11-3-2-10(7-14)6-12(11)16(17)18/h2-6,15H,8H2,1H3
InChIKeyHWUSQZBTHXLKKU-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

4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
5-[(4-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613505

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile (CID 34014220) is 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile is Cc1ccsc1CNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile?
The InChIKey is HWUSQZBTHXLKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c1-9-4-5-19-13(9)8-15-11-3-2-10(7-14)6-12(11)16(17)18/h2-6,15H,8H2,1H3.
What are the key properties of 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile?
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile 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 4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 34014220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).