2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C15H16BrNO2 — CID 135619547

IUPAC2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cccc(Br)c2)=C(O)C1
InChIInChI=1S/C15H16BrNO2/c1-15(2)7-13(18)12(14(19)8-15)9-17-11-5-3-4-10(16)6-11/h3-6,9,18H,7-8H2,1-2H3/b17-9+
InChIKeyVORACDPGUSACBC-RQZCQDPDSA-N
MW322.20 g/mol
LogP4.35
Rot. Bonds2

About 2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135619547) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135619547
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cccc(Br)c2)=C(O)C1
InChIInChI=1S/C15H16BrNO2/c1-15(2)7-13(18)12(14(19)8-15)9-17-11-5-3-4-10(16)6-11/h3-6,9,18H,7-8H2,1-2H3/b17-9+
InChIKeyVORACDPGUSACBC-RQZCQDPDSA-N
XLogP4.35
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.35
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-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135619547) is 2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2cccc(Br)c2)=C(O)C1.
What is the InChIKey of 2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is VORACDPGUSACBC-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-15(2)7-13(18)12(14(19)8-15)9-17-11-5-3-4-10(16)6-11/h3-6,9,18H,7-8H2,1-2H3/b17-9+.
What are the key properties of 2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 322.20 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135619547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).