2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol

C17H17BrN4O2 — CID 137022227

IUPAC2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol
SMILESCCn1c(N/N=C\c2cc(OC)cc(Br)c2O)nc2ccccc21
InChIInChI=1S/C17H17BrN4O2/c1-3-22-15-7-5-4-6-14(15)20-17(22)21-19-10-11-8-12(24-2)9-13(18)16(11)23/h4-10,23H,3H2,1-2H3,(H,20,21)/b19-10-
InChIKeyTVQVSAYTGGXWRT-GRSHGNNSSA-N
MW389.25 g/mol
LogP3.98
Rot. Bonds5

About 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol

2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol (PubChem CID 137022227) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol
PubChem CID137022227
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol
SMILESCCn1c(N/N=C\c2cc(OC)cc(Br)c2O)nc2ccccc21
InChIInChI=1S/C17H17BrN4O2/c1-3-22-15-7-5-4-6-14(15)20-17(22)21-19-10-11-8-12(24-2)9-13(18)16(11)23/h4-10,23H,3H2,1-2H3,(H,20,21)/b19-10-
InChIKeyTVQVSAYTGGXWRT-GRSHGNNSSA-N
XLogP3.98
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol?
The IUPAC name of 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol (CID 137022227) is 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol?
The canonical SMILES for 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol is CCn1c(N/N=C\c2cc(OC)cc(Br)c2O)nc2ccccc21.
What is the InChIKey of 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol?
The InChIKey is TVQVSAYTGGXWRT-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H17BrN4O2/c1-3-22-15-7-5-4-6-14(15)20-17(22)21-19-10-11-8-12(24-2)9-13(18)16(11)23/h4-10,23H,3H2,1-2H3,(H,20,21)/b19-10-.
What are the key properties of 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol?
2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol has a molecular weight of 389.25 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(Z)-[(1-ethylbenzimidazol-2-yl)hydrazinylidene]methyl]-4-methoxyphenol is sourced from PubChem (CID 137022227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).