(5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one

C13H13BrN2O2 — CID 134858161

IUPAC(5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one
SMILESCC1=N/C(=C\c2ccccc2O)C(=O)N1CCBr
InChIInChI=1S/C13H13BrN2O2/c1-9-15-11(13(18)16(9)7-6-14)8-10-4-2-3-5-12(10)17/h2-5,8,17H,6-7H2,1H3/b11-8-
InChIKeyKDNSIHCSPIJSAN-FLIBITNWSA-N
MW309.16 g/mol
LogP2.39
Rot. Bonds3

About (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one

(5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one (PubChem CID 134858161) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one
PubChem CID134858161
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name(5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one
SMILESCC1=N/C(=C\c2ccccc2O)C(=O)N1CCBr
InChIInChI=1S/C13H13BrN2O2/c1-9-15-11(13(18)16(9)7-6-14)8-10-4-2-3-5-12(10)17/h2-5,8,17H,6-7H2,1H3/b11-8-
InChIKeyKDNSIHCSPIJSAN-FLIBITNWSA-N
XLogP2.39
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one?
The IUPAC name of (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one (CID 134858161) is (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one.
What is the SMILES notation for (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one?
The canonical SMILES for (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one is CC1=N/C(=C\c2ccccc2O)C(=O)N1CCBr.
What is the InChIKey of (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one?
The InChIKey is KDNSIHCSPIJSAN-FLIBITNWSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9-15-11(13(18)16(9)7-6-14)8-10-4-2-3-5-12(10)17/h2-5,8,17H,6-7H2,1H3/b11-8-.
What are the key properties of (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one?
(5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one has a molecular weight of 309.16 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2-bromoethyl)-5-[(2-hydroxyphenyl)methylidene]-2-methylimidazol-4-one is sourced from PubChem (CID 134858161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).