2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione

C14H16BrNO2 — CID 20523435

IUPAC2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(c2ccc(N)cc2Br)C(=O)C1
InChIInChI=1S/C14H16BrNO2/c1-14(2)6-11(17)13(12(18)7-14)9-4-3-8(16)5-10(9)15/h3-5,13H,6-7,16H2,1-2H3
InChIKeyQGQIFTVTTNITCO-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.07
Rot. Bonds1

About 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione

2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 20523435) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID20523435
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(c2ccc(N)cc2Br)C(=O)C1
InChIInChI=1S/C14H16BrNO2/c1-14(2)6-11(17)13(12(18)7-14)9-4-3-8(16)5-10(9)15/h3-5,13H,6-7,16H2,1-2H3
InChIKeyQGQIFTVTTNITCO-UHFFFAOYSA-N
XLogP3.07
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione (CID 20523435) is 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(c2ccc(N)cc2Br)C(=O)C1.
What is the InChIKey of 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is QGQIFTVTTNITCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-14(2)6-11(17)13(12(18)7-14)9-4-3-8(16)5-10(9)15/h3-5,13H,6-7,16H2,1-2H3.
What are the key properties of 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 310.19 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 20523435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).