N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide

C12H8BrN3O3S — CID 5342520

IUPACN-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc(Br)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C12H8BrN3O3S/c13-9-4-3-8(6-10(9)16(18)19)7-14-15-12(17)11-2-1-5-20-11/h1-7H,(H,15,17)/b14-7+
InChIKeyHRXMIIGDXJULHV-VGOFMYFVSA-N
MW354.19 g/mol
LogP3.18
Rot. Bonds4

About N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide

N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 5342520) has the molecular formula C12H8BrN3O3S and a molecular weight of 354.19 g/mol. Its IUPAC name is N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
PubChem CID5342520
Molecular FormulaC12H8BrN3O3S
Molecular Weight354.19 g/mol
Exact Mass352.95
IUPAC NameN-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc(Br)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C12H8BrN3O3S/c13-9-4-3-8(6-10(9)16(18)19)7-14-15-12(17)11-2-1-5-20-11/h1-7H,(H,15,17)/b14-7+
InChIKeyHRXMIIGDXJULHV-VGOFMYFVSA-N
XLogP3.18
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 1364490
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135619471
N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 6869209
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide
CID 126221857
N-[(E)-(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135688361
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 7373616
N-[(E)-(2,4-dibromo-5-hydroxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 50929991
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
3-bromo-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579599
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 768844
N-[[4-(dimethylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 773960

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide (CID 5342520) is N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide is O=C(N/N=C/c1ccc(Br)c([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is HRXMIIGDXJULHV-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H8BrN3O3S/c13-9-4-3-8(6-10(9)16(18)19)7-14-15-12(17)11-2-1-5-20-11/h1-7H,(H,15,17)/b14-7+.
What are the key properties of N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 354.19 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 5342520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).