3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol

C16H15BrN2O2 — CID 136928249

IUPAC3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol
SMILESCCCn1c(-c2cccc(O)c2O)nc2cc(Br)ccc21
InChIInChI=1S/C16H15BrN2O2/c1-2-8-19-13-7-6-10(17)9-12(13)18-16(19)11-4-3-5-14(20)15(11)21/h3-7,9,20-21H,2,8H2,1H3
InChIKeyZFBZGAWRRAEEMC-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.29
Rot. Bonds3

About 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol

3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol (PubChem CID 136928249) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol
PubChem CID136928249
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol
SMILESCCCn1c(-c2cccc(O)c2O)nc2cc(Br)ccc21
InChIInChI=1S/C16H15BrN2O2/c1-2-8-19-13-7-6-10(17)9-12(13)18-16(19)11-4-3-5-14(20)15(11)21/h3-7,9,20-21H,2,8H2,1H3
InChIKeyZFBZGAWRRAEEMC-UHFFFAOYSA-N
XLogP4.29
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,3-diol
CID 136813268
3-(5-bromo-1-propylbenzimidazol-2-yl)-2-methylaniline
CID 62946740
3-(6-fluoro-1-propylbenzimidazol-2-yl)benzene-1,2-diol
CID 136928272
3-(5-chloro-1-propylbenzimidazol-2-yl)-2-methylphenol
CID 82810464
2-[(5-bromo-1-propylbenzimidazol-2-yl)methyl]phenol
CID 80723483
[4-(5-bromo-1-propylbenzimidazol-2-yl)phenyl]methanamine
CID 60785381
2-(5-bromo-1-ethylbenzimidazol-2-yl)benzene-1,4-diol
CID 136903750
5-(5-bromo-1-propylbenzimidazol-2-yl)-2-chloroaniline
CID 60785537
2-(5-bromo-1-ethylbenzimidazol-2-yl)-6-chloroaniline
CID 107049833
4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline
CID 115296231
5-(5-bromo-1-propylbenzimidazol-2-yl)-2-fluoroaniline
CID 60835546
2-(5-fluoro-1-propylbenzimidazol-2-yl)benzene-1,4-diol
CID 136903731

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
The IUPAC name of 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol (CID 136928249) is 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
The canonical SMILES for 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol is CCCn1c(-c2cccc(O)c2O)nc2cc(Br)ccc21.
What is the InChIKey of 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
The InChIKey is ZFBZGAWRRAEEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-2-8-19-13-7-6-10(17)9-12(13)18-16(19)11-4-3-5-14(20)15(11)21/h3-7,9,20-21H,2,8H2,1H3.
What are the key properties of 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol?
3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol has a molecular weight of 347.21 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-propylbenzimidazol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 136928249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).