5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione

C15H16BrNO2 — CID 146647201

IUPAC5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2ccccc2Br)CC1=O
InChIInChI=1S/C15H16BrNO2/c1-17(2)9-12-14(18)7-10(8-15(12)19)11-5-3-4-6-13(11)16/h3-6,9-10H,7-8H2,1-2H3/b12-9-
InChIKeyVDGGFXNILQDOCB-XFXZXTDPSA-N
MW322.20 g/mol
LogP2.91
Rot. Bonds2

About 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione

5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione (PubChem CID 146647201) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione
PubChem CID146647201
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione
SMILESCN(C)C=C1C(=O)CC(c2ccccc2Br)CC1=O
InChIInChI=1S/C15H16BrNO2/c1-17(2)9-12-14(18)7-10(8-15(12)19)11-5-3-4-6-13(11)16/h3-6,9-10H,7-8H2,1-2H3/b12-9-
InChIKeyVDGGFXNILQDOCB-XFXZXTDPSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione?
The IUPAC name of 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione (CID 146647201) is 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione is CN(C)C=C1C(=O)CC(c2ccccc2Br)CC1=O.
What is the InChIKey of 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione?
The InChIKey is VDGGFXNILQDOCB-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-17(2)9-12-14(18)7-10(8-15(12)19)11-5-3-4-6-13(11)16/h3-6,9-10H,7-8H2,1-2H3/b12-9-.
What are the key properties of 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione?
5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione has a molecular weight of 322.20 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-2-(dimethylaminomethylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 146647201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).