3-(1H-imidazol-2-yl)phthalic acid;nickel

C11H8N2NiO4 — CID 162001080

IUPAC3-(1H-imidazol-2-yl)phthalic acid;nickel
SMILESO=C(O)c1cccc(-c2ncc[nH]2)c1C(=O)O.[Ni]
InChIInChI=1S/C11H8N2O4.Ni/c14-10(15)7-3-1-2-6(8(7)11(16)17)9-12-4-5-13-9;/h1-5H,(H,12,13)(H,14,15)(H,16,17);
InChIKeyYSFLDGIERKYXQG-UHFFFAOYSA-N
MW290.89 g/mol
LogP1.47
Rot. Bonds3

About 3-(1H-imidazol-2-yl)phthalic acid;nickel

3-(1H-imidazol-2-yl)phthalic acid;nickel (PubChem CID 162001080) has the molecular formula C11H8N2NiO4 and a molecular weight of 290.89 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)phthalic acid;nickel.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)phthalic acid;nickel
PubChem CID162001080
Molecular FormulaC11H8N2NiO4
Molecular Weight290.89 g/mol
Exact Mass289.98
IUPAC Name3-(1H-imidazol-2-yl)phthalic acid;nickel
SMILESO=C(O)c1cccc(-c2ncc[nH]2)c1C(=O)O.[Ni]
InChIInChI=1S/C11H8N2O4.Ni/c14-10(15)7-3-1-2-6(8(7)11(16)17)9-12-4-5-13-9;/h1-5H,(H,12,13)(H,14,15)(H,16,17);
InChIKeyYSFLDGIERKYXQG-UHFFFAOYSA-N
XLogP1.47
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.89
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

bis[2-(1H-imidazol-2-yl)phenyl]methanone
CID 57133504
2-(1H-imidazol-2-yl)benzamide;hydrate
CID 140783933
2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid
CID 141420326
3-phenylphthalic acid;dihydrobromide
CID 67683459
(3,4-dichlorophenyl)-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 3042992
2-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]benzoic acid
CID 90451425
(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid
CID 95206001
2-[2-(1H-imidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 11738240
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
1-[2-(1H-imidazol-2-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117394127
3-(4-hydroxyphenyl)phthalic acid
CID 45486596

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)phthalic acid;nickel?
The IUPAC name of 3-(1H-imidazol-2-yl)phthalic acid;nickel (CID 162001080) is 3-(1H-imidazol-2-yl)phthalic acid;nickel.
What is the SMILES notation for 3-(1H-imidazol-2-yl)phthalic acid;nickel?
The canonical SMILES for 3-(1H-imidazol-2-yl)phthalic acid;nickel is O=C(O)c1cccc(-c2ncc[nH]2)c1C(=O)O.[Ni].
What is the InChIKey of 3-(1H-imidazol-2-yl)phthalic acid;nickel?
The InChIKey is YSFLDGIERKYXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4.Ni/c14-10(15)7-3-1-2-6(8(7)11(16)17)9-12-4-5-13-9;/h1-5H,(H,12,13)(H,14,15)(H,16,17);.
What are the key properties of 3-(1H-imidazol-2-yl)phthalic acid;nickel?
3-(1H-imidazol-2-yl)phthalic acid;nickel has a molecular weight of 290.89 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)phthalic acid;nickel is sourced from PubChem (CID 162001080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).