benzoic acid;copper;bis(1H-imidazole)

C20H20CuN4O4 — CID 10895497

IUPACbenzoic acid;copper;bis(1H-imidazole)
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.[Cu].c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/2C7H6O2.2C3H4N2.Cu/c2*8-7(9)6-4-2-1-3-5-6;2*1-2-5-3-4-1;/h2*1-5H,(H,8,9);2*1-3H,(H,4,5);
InChIKeyWQCCQPFATLMLMN-UHFFFAOYSA-N
MW443.95 g/mol
LogP3.59
Rot. Bonds2

About benzoic acid;copper;bis(1H-imidazole)

benzoic acid;copper;bis(1H-imidazole) (PubChem CID 10895497) has the molecular formula C20H20CuN4O4 and a molecular weight of 443.95 g/mol. Its IUPAC name is benzoic acid;copper;bis(1H-imidazole).

Molecular Properties

Compound Namebenzoic acid;copper;bis(1H-imidazole)
PubChem CID10895497
Molecular FormulaC20H20CuN4O4
Molecular Weight443.95 g/mol
Exact Mass443.08
IUPAC Namebenzoic acid;copper;bis(1H-imidazole)
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.[Cu].c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/2C7H6O2.2C3H4N2.Cu/c2*8-7(9)6-4-2-1-3-5-6;2*1-2-5-3-4-1;/h2*1-5H,(H,8,9);2*1-3H,(H,4,5);
InChIKeyWQCCQPFATLMLMN-UHFFFAOYSA-N
XLogP3.59
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Bis(imidazolium) 2,2'-dithiodibenzoate
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Phthalate imidazolium
CID 67313532
3-methyl-1H-imidazol-3-ium benzoate
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Imidazolium benzoate
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Ethylmethylimidazolium phthalate
CID 134716455
Bisimidazolium terephthalate
CID 139073188
4-[(E)-3-(imidazol-2-yl)prop-1-en-1-yl]-2-(4-fluorophenyl)benzoic acid
CID 18399524
2-(4-fluorophenyl)-4-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
CID 54114311
benzoic acid;1H-imidazole
CID 69405126
2-[2-(4-fluorophenyl)ethyl]-5-[3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
CID 70210596

Frequently Asked Questions

What is the IUPAC name of benzoic acid;copper;bis(1H-imidazole)?
The IUPAC name of benzoic acid;copper;bis(1H-imidazole) (CID 10895497) is benzoic acid;copper;bis(1H-imidazole).
What is the SMILES notation for benzoic acid;copper;bis(1H-imidazole)?
The canonical SMILES for benzoic acid;copper;bis(1H-imidazole) is O=C(O)c1ccccc1.O=C(O)c1ccccc1.[Cu].c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of benzoic acid;copper;bis(1H-imidazole)?
The InChIKey is WQCCQPFATLMLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.2C3H4N2.Cu/c2*8-7(9)6-4-2-1-3-5-6;2*1-2-5-3-4-1;/h2*1-5H,(H,8,9);2*1-3H,(H,4,5);.
What are the key properties of benzoic acid;copper;bis(1H-imidazole)?
benzoic acid;copper;bis(1H-imidazole) has a molecular weight of 443.95 g/mol, XLogP of 3.59, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;copper;bis(1H-imidazole) is sourced from PubChem (CID 10895497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).