4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol

C16H14BrN3O — CID 135513623

IUPAC4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol
SMILESCc1cc2ncn(/N=C/c3cc(Br)ccc3O)c2cc1C
InChIInChI=1S/C16H14BrN3O/c1-10-5-14-15(6-11(10)2)20(9-18-14)19-8-12-7-13(17)3-4-16(12)21/h3-9,21H,1-2H3/b19-8+
InChIKeyMHDXWASTPAMUPA-UFWORHAWSA-N
MW344.21 g/mol
LogP4.00
Rot. Bonds2

About 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol

4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol (PubChem CID 135513623) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol
PubChem CID135513623
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol
SMILESCc1cc2ncn(/N=C/c3cc(Br)ccc3O)c2cc1C
InChIInChI=1S/C16H14BrN3O/c1-10-5-14-15(6-11(10)2)20(9-18-14)19-8-12-7-13(17)3-4-16(12)21/h3-9,21H,1-2H3/b19-8+
InChIKeyMHDXWASTPAMUPA-UFWORHAWSA-N
XLogP4.00
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2-{[(1-methyl-1H-benzimidazol-2-YL)amino]methyl}phenol
CID 715151
2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol
CID 3693385
4-bromo-2-{[(1-butyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 2901770
4-Bromo-2-[(E)-({2-phenylimidazo[1,2-A]pyridin-8-YL}imino)methyl]phenol
CID 135472774
2-[(E)-(1H-3,1-benzimidazol-3-ium-1-ylimino)methyl]-4-bromophenolate
CID 135513625
4-bromo-2-{[(1-ethyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 787412
4-Bromo-2-[[2-(5-bromo-2-hydroxyphenyl)benzimidazol-1-yl]methyl]phenol
CID 136190326
4-bromo-2-[({1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-yl}imino)methyl]phenol
CID 135401452
(Z)-2-((2-(1H-benzo[d]imidazol-2-yl)hydrazono)methyl)-4-bromophenol
CID 135754098
5-bromo-2-hydroxybenzaldehyde 1H-benzimidazol-2-ylhydrazone
CID 135644784
4-Bromo-2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
CID 1040136
2,4-dibromo-6-[(Z)-[1-[(Z)-(4-fluorophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]phenol
CID 135544371

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol (CID 135513623) is 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol is Cc1cc2ncn(/N=C/c3cc(Br)ccc3O)c2cc1C.
What is the InChIKey of 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol?
The InChIKey is MHDXWASTPAMUPA-UFWORHAWSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-10-5-14-15(6-11(10)2)20(9-18-14)19-8-12-7-13(17)3-4-16(12)21/h3-9,21H,1-2H3/b19-8+.
What are the key properties of 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol?
4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol has a molecular weight of 344.21 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-(5,6-dimethylbenzimidazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135513623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).