2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid

C12H7BrN2O5S — CID 115295852

IUPAC2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Br)c(C(=O)O)c1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H7BrN2O5S/c13-8-2-1-6(5-7(8)12(17)18)14-11(16)9-3-4-10(21-9)15(19)20/h1-5H,(H,14,16)(H,17,18)
InChIKeyPSEHJIWTNVRGJZ-UHFFFAOYSA-N
MW371.17 g/mol
LogP3.37
Rot. Bonds4

About 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid

2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 115295852) has the molecular formula C12H7BrN2O5S and a molecular weight of 371.17 g/mol. Its IUPAC name is 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid
PubChem CID115295852
Molecular FormulaC12H7BrN2O5S
Molecular Weight371.17 g/mol
Exact Mass369.93
IUPAC Name2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Br)c(C(=O)O)c1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H7BrN2O5S/c13-8-2-1-6(5-7(8)12(17)18)14-11(16)9-3-4-10(21-9)15(19)20/h1-5H,(H,14,16)(H,17,18)
InChIKeyPSEHJIWTNVRGJZ-UHFFFAOYSA-N
XLogP3.37
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.17
LogP ≤ 53.37
H-Bond Donors ≤ 52
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

N-(3-bromo-4-fluorophenyl)-5-nitrothiophene-2-carboxamide
CID 113245227
5-hydroxy-2-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid
CID 61406295
N-(2-bromo-5-chlorophenyl)-5-nitrothiophene-2-carboxamide
CID 113266436
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(3-iodophenyl)-5-nitrothiophene-2-carboxamide
CID 7688896
2-bromo-5-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 115295672
2-[3-[(5-nitrothiophene-2-carbonyl)amino]phenyl]acetic acid
CID 65345874
N-[4-(2-hydroxyethyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 61221256
N-(3-ethynylphenyl)-5-nitrothiophene-2-carboxamide
CID 18147846
N'-(5-bromothiophene-2-carbonyl)-5-nitrothiophene-2-carbohydrazide
CID 26662499
5-[(4-methyl-3-nitrophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414575
N-[3-(dimethylcarbamoyl)phenyl]-5-nitrothiophene-2-carboxamide
CID 29331999

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid (CID 115295852) is 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid is O=C(Nc1ccc(Br)c(C(=O)O)c1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is PSEHJIWTNVRGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O5S/c13-8-2-1-6(5-7(8)12(17)18)14-11(16)9-3-4-10(21-9)15(19)20/h1-5H,(H,14,16)(H,17,18).
What are the key properties of 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid?
2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 371.17 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-nitrothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 115295852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).