1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid

C16H13BrN2O2 — CID 115542830

IUPAC1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1cc(-n2c(C)nc3c(C(=O)O)cccc32)ccc1Br
InChIInChI=1S/C16H13BrN2O2/c1-9-8-11(6-7-13(9)17)19-10(2)18-15-12(16(20)21)4-3-5-14(15)19/h3-8H,1-2H3,(H,20,21)
InChIKeyDHFZFSACIWBRKM-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.10
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid

1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid (PubChem CID 115542830) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
PubChem CID115542830
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
SMILESCc1cc(-n2c(C)nc3c(C(=O)O)cccc32)ccc1Br
InChIInChI=1S/C16H13BrN2O2/c1-9-8-11(6-7-13(9)17)19-10(2)18-15-12(16(20)21)4-3-5-14(15)19/h3-8H,1-2H3,(H,20,21)
InChIKeyDHFZFSACIWBRKM-UHFFFAOYSA-N
XLogP4.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107576711
1-(4-bromo-3-methylphenyl)benzotriazole-4-carboxylic acid
CID 115541690
1-(3-bromo-2-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107638219
1-(3-chloro-5-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 107368789
2-methyl-1-(1-methylpyrazol-3-yl)benzimidazole-4-carboxylic acid
CID 115543895
1-(3-chloro-2-fluorophenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115542746
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096
2-methyl-1-[(1-methylcyclopropyl)methyl]benzimidazole-4-carboxylic acid
CID 114101514
1-(4-hydroxycyclohexyl)-2-methylbenzimidazole-4-carboxylic acid
CID 104966804
[3-[2-methyl-4-(trifluoromethyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate
CID 86650923
2-bromo-4-(2-methylbenzimidazol-1-yl)benzamide
CID 107282938
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid (CID 115542830) is 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid is Cc1cc(-n2c(C)nc3c(C(=O)O)cccc32)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
The InChIKey is DHFZFSACIWBRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-9-8-11(6-7-13(9)17)19-10(2)18-15-12(16(20)21)4-3-5-14(15)19/h3-8H,1-2H3,(H,20,21).
What are the key properties of 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid?
1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid has a molecular weight of 345.20 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115542830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).