5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile

C13H10BrN3O2S — CID 115501051

IUPAC5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile
SMILESCN(Cc1csc(Br)c1)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H10BrN3O2S/c1-16(7-9-4-13(14)20-8-9)11-2-3-12(17(18)19)10(5-11)6-15/h2-5,8H,7H2,1H3
InChIKeyFDBUHLYDPLXHHW-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.93
Rot. Bonds4

About 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile

5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile (PubChem CID 115501051) has the molecular formula C13H10BrN3O2S and a molecular weight of 352.21 g/mol. Its IUPAC name is 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile
PubChem CID115501051
Molecular FormulaC13H10BrN3O2S
Molecular Weight352.21 g/mol
Exact Mass350.97
IUPAC Name5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile
SMILESCN(Cc1csc(Br)c1)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H10BrN3O2S/c1-16(7-9-4-13(14)20-8-9)11-2-3-12(17(18)19)10(5-11)6-15/h2-5,8H,7H2,1H3
InChIKeyFDBUHLYDPLXHHW-UHFFFAOYSA-N
XLogP3.93
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.93
H-Bond Donors ≤ 50
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-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile
CID 125469507
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzonitrile
CID 55231921
1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanone
CID 115964078
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-3-nitrobenzamide
CID 61409579
N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
CID 102741569
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-nitrophenyl]ethanone
CID 62872850
5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202
4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 54987161

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile (CID 115501051) is 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile is CN(Cc1csc(Br)c1)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile?
The InChIKey is FDBUHLYDPLXHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S/c1-16(7-9-4-13(14)20-8-9)11-2-3-12(17(18)19)10(5-11)6-15/h2-5,8H,7H2,1H3.
What are the key properties of 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile?
5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile has a molecular weight of 352.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115501051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).