2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one

C13H12BrNO2 — CID 135438960

IUPAC2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO2/c14-9-4-6-10(7-5-9)15-8-11-12(16)2-1-3-13(11)17/h4-8,16H,1-3H2/b15-8+
InChIKeyHTBJYHMLYRXFQF-OVCLIPMQSA-N
MW294.15 g/mol
LogP3.72
Rot. Bonds2

About 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one

2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135438960) has the molecular formula C13H12BrNO2 and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135438960
Molecular FormulaC13H12BrNO2
Molecular Weight294.15 g/mol
Exact Mass293.01
IUPAC Name2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1/C=N/c1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO2/c14-9-4-6-10(7-5-9)15-8-11-12(16)2-1-3-13(11)17/h4-8,16H,1-3H2/b15-8+
InChIKeyHTBJYHMLYRXFQF-OVCLIPMQSA-N
XLogP3.72
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one (CID 135438960) is 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1/C=N/c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is HTBJYHMLYRXFQF-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H12BrNO2/c14-9-4-6-10(7-5-9)15-8-11-12(16)2-1-3-13(11)17/h4-8,16H,1-3H2/b15-8+.
What are the key properties of 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one?
2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 294.15 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135438960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).