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

C13H10BrN3O2S — CID 104814810

IUPAC5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESCc1cc(Br)c(NCc2cc(C#N)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrN3O2S/c1-8-2-11(14)12(4-13(8)17(18)19)16-6-10-3-9(5-15)7-20-10/h2-4,7,16H,6H2,1H3
InChIKeyYACYJWCTQZQWIV-UHFFFAOYSA-N
MW352.21 g/mol
LogP4.21
Rot. Bonds4

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

5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile (PubChem CID 104814810) has the molecular formula C13H10BrN3O2S and a molecular weight of 352.21 g/mol. Its IUPAC name is 5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
PubChem CID104814810
Molecular FormulaC13H10BrN3O2S
Molecular Weight352.21 g/mol
Exact Mass350.97
IUPAC Name5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile
SMILESCc1cc(Br)c(NCc2cc(C#N)cs2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrN3O2S/c1-8-2-11(14)12(4-13(8)17(18)19)16-6-10-3-9(5-15)7-20-10/h2-4,7,16H,6H2,1H3
InChIKeyYACYJWCTQZQWIV-UHFFFAOYSA-N
XLogP4.21
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 54.21
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-methyl-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613505
5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203572
3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
CID 79614192
(2-bromo-4-methyl-5-nitrophenyl)cyanamide
CID 104815335
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
CID 79613516
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
4-[(4-chlorothiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 79428041

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile (CID 104814810) is 5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile is Cc1cc(Br)c(NCc2cc(C#N)cs2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is YACYJWCTQZQWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S/c1-8-2-11(14)12(4-13(8)17(18)19)16-6-10-3-9(5-15)7-20-10/h2-4,7,16H,6H2,1H3.
What are the key properties of 5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile?
5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 352.21 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-methyl-5-nitroanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 104814810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).