4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol

C11H10BrNO2 — CID 137314174

IUPAC4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol
SMILESC#CCCO/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H10BrNO2/c1-2-3-6-15-13-8-9-7-10(12)4-5-11(9)14/h1,4-5,7-8,14H,3,6H2/b13-8+
InChIKeyTVMIYCQKQWGUPB-MDWZMJQESA-N
MW268.11 g/mol
LogP2.53
Rot. Bonds4

About 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol

4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol (PubChem CID 137314174) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol
PubChem CID137314174
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol
SMILESC#CCCO/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H10BrNO2/c1-2-3-6-15-13-8-9-7-10(12)4-5-11(9)14/h1,4-5,7-8,14H,3,6H2/b13-8+
InChIKeyTVMIYCQKQWGUPB-MDWZMJQESA-N
XLogP2.53
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-but-3-ynoxyiminomethyl]-4-fluorophenol
CID 137314172
4-bromo-2-[(E)-hept-4-ynoxyiminomethyl]phenol
CID 137304156
2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxyacetonitrile
CID 137279063
4-bromo-2-[(E)-cyclohexylmethoxyiminomethyl]phenol
CID 137314179
4-chloro-2-[(E)-[(E)-2,3-dibromoprop-2-enoxy]iminomethyl]phenol
CID 137303928
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
4-fluoro-2-[(E)-hept-4-ynoxyiminomethyl]phenol
CID 137304155
4-bromo-2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]phenol
CID 23471173
2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5-dimethylphenol
CID 135633918
4-chloro-2-[(E)-ethoxyiminomethyl]phenol
CID 135674625
2-[[(2-hydroxy-5-methoxyphenyl)methylideneamino]oxymethoxyiminomethyl]-4-methoxyphenol
CID 136914415
4-bromo-2-[(E)-[4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]phenol
CID 136766508

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol (CID 137314174) is 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol is C#CCCO/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol?
The InChIKey is TVMIYCQKQWGUPB-MDWZMJQESA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-2-3-6-15-13-8-9-7-10(12)4-5-11(9)14/h1,4-5,7-8,14H,3,6H2/b13-8+.
What are the key properties of 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol?
4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol has a molecular weight of 268.11 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-but-3-ynoxyiminomethyl]phenol is sourced from PubChem (CID 137314174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).