2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole

C15H19BrN2O2 — CID 174693347

IUPAC2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole
SMILESCCCCc1cnc(C)[nH]1.O=C(O)c1ccccc1Br
InChIInChI=1S/C8H14N2.C7H5BrO2/c1-3-4-5-8-6-9-7(2)10-8;8-6-4-2-1-3-5(6)7(9)10/h6H,3-5H2,1-2H3,(H,9,10);1-4H,(H,9,10)
InChIKeyWMGIJNPTRVLKGY-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.21
Rot. Bonds4

About 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole

2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole (PubChem CID 174693347) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole.

Molecular Properties

Compound Name2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole
PubChem CID174693347
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole
SMILESCCCCc1cnc(C)[nH]1.O=C(O)c1ccccc1Br
InChIInChI=1S/C8H14N2.C7H5BrO2/c1-3-4-5-8-6-9-7(2)10-8;8-6-4-2-1-3-5(6)7(9)10/h6H,3-5H2,1-2H3,(H,9,10);1-4H,(H,9,10)
InChIKeyWMGIJNPTRVLKGY-UHFFFAOYSA-N
XLogP4.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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5-butyl-2-methyl-1H-imidazole;phosphane;hydrochloride
CID 70249249
5-butyl-2-methyl-1H-imidazole;2-(methylamino)acetic acid
CID 174836743
2-[(2-bromophenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
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CID 174819524
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4,6-dibutylbenzene-1,3-dicarboxylic acid
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decane;phthalic acid
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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole?
The IUPAC name of 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole (CID 174693347) is 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole.
What is the SMILES notation for 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole?
The canonical SMILES for 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole is CCCCc1cnc(C)[nH]1.O=C(O)c1ccccc1Br.
What is the InChIKey of 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole?
The InChIKey is WMGIJNPTRVLKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C7H5BrO2/c1-3-4-5-8-6-9-7(2)10-8;8-6-4-2-1-3-5(6)7(9)10/h6H,3-5H2,1-2H3,(H,9,10);1-4H,(H,9,10).
What are the key properties of 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole?
2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole has a molecular weight of 339.23 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole is sourced from PubChem (CID 174693347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).