4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile

C12H8BrN3O2S — CID 47185045

IUPAC4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2csc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O2S/c13-12-4-9(7-19-12)6-15-10-2-1-8(5-14)3-11(10)16(17)18/h1-4,7,15H,6H2
InChIKeyQSOWOWGFMXVOQB-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.90
Rot. Bonds4

About 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile

4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile (PubChem CID 47185045) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
PubChem CID47185045
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Name4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NCc2csc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O2S/c13-12-4-9(7-19-12)6-15-10-2-1-8(5-14)3-11(10)16(17)18/h1-4,7,15H,6H2
InChIKeyQSOWOWGFMXVOQB-UHFFFAOYSA-N
XLogP3.90
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.90
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

3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041
4-[(4,5-dibromofuran-2-yl)methylamino]-3-nitrobenzonitrile
CID 78965483
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356
4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
CID 78965249
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline
CID 43433494
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile (CID 47185045) is 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile is N#Cc1ccc(NCc2csc(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile?
The InChIKey is QSOWOWGFMXVOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c13-12-4-9(7-19-12)6-15-10-2-1-8(5-14)3-11(10)16(17)18/h1-4,7,15H,6H2.
What are the key properties of 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile?
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile has a molecular weight of 338.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 47185045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).