5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile

C12H8BrN3O2S — CID 82707984

IUPAC5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O2S/c13-10-1-2-11(9(4-10)5-14)15-6-8-3-12(16(17)18)19-7-8/h1-4,7,15H,6H2
InChIKeyKDTAANAVRYJWOG-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.90
Rot. Bonds4

About 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile

5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile (PubChem CID 82707984) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile
PubChem CID82707984
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Name5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O2S/c13-10-1-2-11(9(4-10)5-14)15-6-8-3-12(16(17)18)19-7-8/h1-4,7,15H,6H2
InChIKeyKDTAANAVRYJWOG-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

2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 82702976
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
CID 78994250
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
5-[(4-bromo-2-cyanoanilino)methyl]thiophene-3-carboxamide
CID 82707727
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 82707996
5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
CID 82702421
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 115650278
4-bromo-2-[(4-bromo-3-nitrophenyl)methylamino]benzonitrile
CID 107797243

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile (CID 82707984) is 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile is N#Cc1cc(Br)ccc1NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile?
The InChIKey is KDTAANAVRYJWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c13-10-1-2-11(9(4-10)5-14)15-6-8-3-12(16(17)18)19-7-8/h1-4,7,15H,6H2.
What are the key properties of 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile?
5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile 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 5-bromo-2-[(5-nitrothiophen-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 82707984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).