4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol

C16H15BrN4O2 — CID 135590048

IUPAC4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
SMILESCCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1O
InChIInChI=1S/C16H15BrN4O2/c1-2-23-14-8-10(7-11(17)15(14)22)9-18-21-16-19-12-5-3-4-6-13(12)20-16/h3-9,22H,2H2,1H3,(H2,19,20,21)/b18-9+
InChIKeyLOQLWOYGNAKZPC-GIJQJNRQSA-N
MW375.23 g/mol
LogP3.88
Rot. Bonds5

About 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol

4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol (PubChem CID 135590048) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol.

Molecular Properties

Compound Name4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
PubChem CID135590048
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Name4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
SMILESCCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1O
InChIInChI=1S/C16H15BrN4O2/c1-2-23-14-8-10(7-11(17)15(14)22)9-18-21-16-19-12-5-3-4-6-13(12)20-16/h3-9,22H,2H2,1H3,(H2,19,20,21)/b18-9+
InChIKeyLOQLWOYGNAKZPC-GIJQJNRQSA-N
XLogP3.88
TPSA82.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
4-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 136806309
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514856
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6266969
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514872
2-bromo-6-ethoxy-4-[(Z)-[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]phenol
CID 137031252
2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787917
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514854
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
2-bromo-6-ethoxy-4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 136786911
2-bromo-6-ethoxy-4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenol
CID 136712180
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol?
The IUPAC name of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol (CID 135590048) is 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol.
What is the SMILES notation for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol?
The canonical SMILES for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol is CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1O.
What is the InChIKey of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol?
The InChIKey is LOQLWOYGNAKZPC-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-2-23-14-8-10(7-11(17)15(14)22)9-18-21-16-19-12-5-3-4-6-13(12)20-16/h3-9,22H,2H2,1H3,(H2,19,20,21)/b18-9+.
What are the key properties of 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol?
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol has a molecular weight of 375.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol is sourced from PubChem (CID 135590048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).