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

C15H19BrN2O2 — CID 174834013

IUPAC4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole
SMILESCCCCc1cnc(C)[nH]1.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C8H14N2.C7H5BrO2/c1-3-4-5-8-6-9-7(2)10-8;8-6-3-1-5(2-4-6)7(9)10/h6H,3-5H2,1-2H3,(H,9,10);1-4H,(H,9,10)
InChIKeyPPPFGYURGYNPOC-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.21
Rot. Bonds4

About 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole

4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole (PubChem CID 174834013) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole.

Molecular Properties

Compound Name4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole
PubChem CID174834013
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole
SMILESCCCCc1cnc(C)[nH]1.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C8H14N2.C7H5BrO2/c1-3-4-5-8-6-9-7(2)10-8;8-6-3-1-5(2-4-6)7(9)10/h6H,3-5H2,1-2H3,(H,9,10);1-4H,(H,9,10)
InChIKeyPPPFGYURGYNPOC-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

2-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole
CID 174693347
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CID 174836740
5-butyl-2-methyl-1H-imidazole;phosphane;hydrochloride
CID 70249249
5-butyl-2-methyl-1H-imidazole;2-(methylamino)acetic acid
CID 174836743
2-methyl-5-octadecyl-1H-imidazole;hydrobromide
CID 174843690
N,N-bis[3-(2-methyl-1H-imidazol-5-yl)propyl]pentan-1-amine
CID 140833499
7-(2-methyl-1H-imidazol-5-yl)heptanamide
CID 173264947
4-bromobenzoic acid;copper
CID 67824318
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
2-(2-methyl-1H-imidazol-5-yl)acetic acid;hydrochloride
CID 67010725
4-[4-[(2-butyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole?
The IUPAC name of 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole (CID 174834013) is 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole.
What is the SMILES notation for 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole?
The canonical SMILES for 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole is CCCCc1cnc(C)[nH]1.O=C(O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole?
The InChIKey is PPPFGYURGYNPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C7H5BrO2/c1-3-4-5-8-6-9-7(2)10-8;8-6-3-1-5(2-4-6)7(9)10/h6H,3-5H2,1-2H3,(H,9,10);1-4H,(H,9,10).
What are the key properties of 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole?
4-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 4-bromobenzoic acid;5-butyl-2-methyl-1H-imidazole is sourced from PubChem (CID 174834013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).