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5-bromo-4-nitrothiophene-2-carboxylic acid

5-bromo-4-nitrothiophene-2-carboxylic acid

CAS: 89283-24-9

Formula: C5H2BrNO4S

SMILES: OC(=O)C1=CC(=C(Br)S1)[N+]([O-])=O

IUPAC: 5-bromo-4-nitrothiophene-2-carboxylic acid

InChI: InChI=1S/C5H2BrNO4S/c6-4-2(7(10)11)1-3(12-4)5(8)9/h1H,(H,8,9)

Composition: C (23.83%), H (0.80%), Br (31.70%), N (5.56%), O (25.39%), S (12.72%)

Molar Mass: 252.04

Atom Count: 14

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 250.888792
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey NTICRYSYQVALQQ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 43.31
Topological Polar Surface Area 80.44
Polarizability 16.76
Ring Count 1
Rotatable Bond Count 2

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