bis(2-amino-5-bromobenzoic acid);nickel

C14H12Br2N2NiO4 — CID 4112549

IUPACbis(2-amino-5-bromobenzoic acid);nickel
SMILESNc1ccc(Br)cc1C(=O)O.Nc1ccc(Br)cc1C(=O)O.[Ni]
InChIInChI=1S/2C7H6BrNO2.Ni/c2*8-4-1-2-6(9)5(3-4)7(10)11;/h2*1-3H,9H2,(H,10,11);
InChIKeyYMFPZSYQHDJZFA-UHFFFAOYSA-N
MW490.76 g/mol
LogP3.46
Rot. Bonds2

About bis(2-amino-5-bromobenzoic acid);nickel

bis(2-amino-5-bromobenzoic acid);nickel (PubChem CID 4112549) has the molecular formula C14H12Br2N2NiO4 and a molecular weight of 490.76 g/mol. Its IUPAC name is bis(2-amino-5-bromobenzoic acid);nickel.

Molecular Properties

Compound Namebis(2-amino-5-bromobenzoic acid);nickel
PubChem CID4112549
Molecular FormulaC14H12Br2N2NiO4
Molecular Weight490.76 g/mol
Exact Mass487.85
IUPAC Namebis(2-amino-5-bromobenzoic acid);nickel
SMILESNc1ccc(Br)cc1C(=O)O.Nc1ccc(Br)cc1C(=O)O.[Ni]
InChIInChI=1S/2C7H6BrNO2.Ni/c2*8-4-1-2-6(9)5(3-4)7(10)11;/h2*1-3H,9H2,(H,10,11);
InChIKeyYMFPZSYQHDJZFA-UHFFFAOYSA-N
XLogP3.46
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.76
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
CID 144689894
CID 144689894
2-amino-5-(4-bromoanilino)benzoic acid
CID 54887896
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
CID 174768508
2,4-dibromobenzoic acid
CID 11896
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
2-amino-5-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 107077092
1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one
CID 82703917
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-5-bromobenzoic acid);nickel?
The IUPAC name of bis(2-amino-5-bromobenzoic acid);nickel (CID 4112549) is bis(2-amino-5-bromobenzoic acid);nickel.
What is the SMILES notation for bis(2-amino-5-bromobenzoic acid);nickel?
The canonical SMILES for bis(2-amino-5-bromobenzoic acid);nickel is Nc1ccc(Br)cc1C(=O)O.Nc1ccc(Br)cc1C(=O)O.[Ni].
What is the InChIKey of bis(2-amino-5-bromobenzoic acid);nickel?
The InChIKey is YMFPZSYQHDJZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6BrNO2.Ni/c2*8-4-1-2-6(9)5(3-4)7(10)11;/h2*1-3H,9H2,(H,10,11);.
What are the key properties of bis(2-amino-5-bromobenzoic acid);nickel?
bis(2-amino-5-bromobenzoic acid);nickel has a molecular weight of 490.76 g/mol, XLogP of 3.46, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-5-bromobenzoic acid);nickel is sourced from PubChem (CID 4112549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).