benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole

C20H18N4O4 — CID 139080081

IUPACbenzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.c1c[nH]c(-c2ncc[nH]2)n1
InChIInChI=1S/2C7H6O2.C6H6N4/c2*8-7(9)6-4-2-1-3-5-6;1-2-8-5(7-1)6-9-3-4-10-6/h2*1-5H,(H,8,9);1-4H,(H,7,8)(H,9,10)
InChIKeyPGQFIXSPMHWWIV-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.57
Rot. Bonds3

About benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole

benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole (PubChem CID 139080081) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole.

Molecular Properties

Compound Namebenzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole
PubChem CID139080081
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namebenzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole
SMILESO=C(O)c1ccccc1.O=C(O)c1ccccc1.c1c[nH]c(-c2ncc[nH]2)n1
InChIInChI=1S/2C7H6O2.C6H6N4/c2*8-7(9)6-4-2-1-3-5-6;1-2-8-5(7-1)6-9-3-4-10-6/h2*1-5H,(H,8,9);1-4H,(H,7,8)(H,9,10)
InChIKeyPGQFIXSPMHWWIV-UHFFFAOYSA-N
XLogP3.57
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-imidazol-2-yl)benzoic Acid
CID 1475901
2-(1,3-Dihydro-2H-imidazol-2-ylidene)-1,3-diphenyl-1,3-propanedione
CID 135439849
Bis(imidazolium) 2,2'-dithiodibenzoate
CID 139060745
Phthalate imidazolium
CID 67313532
3-methyl-1H-imidazol-3-ium benzoate
CID 67541590
Imidazolium benzoate
CID 69734272
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
2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoic acid
CID 54427224
benzoic acid;1H-imidazole
CID 69405126

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole?
The IUPAC name of benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole (CID 139080081) is benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole.
What is the SMILES notation for benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole?
The canonical SMILES for benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole is O=C(O)c1ccccc1.O=C(O)c1ccccc1.c1c[nH]c(-c2ncc[nH]2)n1.
What is the InChIKey of benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole?
The InChIKey is PGQFIXSPMHWWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C6H6N4/c2*8-7(9)6-4-2-1-3-5-6;1-2-8-5(7-1)6-9-3-4-10-6/h2*1-5H,(H,8,9);1-4H,(H,7,8)(H,9,10).
What are the key properties of benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole?
benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole has a molecular weight of 378.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-(1H-imidazol-2-yl)-1H-imidazole is sourced from PubChem (CID 139080081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).