2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile

C16H14BrNO3 — CID 86133135

IUPAC2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile
SMILESCC1(C)CCC(=O)C(C(=O)c2cccc(C#N)c2Br)C1=O
InChIInChI=1S/C16H14BrNO3/c1-16(2)7-6-11(19)12(15(16)21)14(20)10-5-3-4-9(8-18)13(10)17/h3-5,12H,6-7H2,1-2H3
InChIKeyONYQEXDQVRFDNU-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.08
Rot. Bonds2

About 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile

2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile (PubChem CID 86133135) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile
PubChem CID86133135
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile
SMILESCC1(C)CCC(=O)C(C(=O)c2cccc(C#N)c2Br)C1=O
InChIInChI=1S/C16H14BrNO3/c1-16(2)7-6-11(19)12(15(16)21)14(20)10-5-3-4-9(8-18)13(10)17/h3-5,12H,6-7H2,1-2H3
InChIKeyONYQEXDQVRFDNU-UHFFFAOYSA-N
XLogP3.08
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-(2-chloropropanoyl)benzonitrile
CID 131167814
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CID 126454615
2-bromo-N-(2-cyanophenyl)-N,3-dimethylbenzamide
CID 103857236
2-cyanobenzoyl bromide
CID 154315508
methyl 2-bromo-6-cyanobenzoate
CID 91882284
3-acetyl-2-aminobenzonitrile
CID 45086189
2-bromo-N-(2-cyanophenyl)-3-methylbenzamide
CID 103857096
1-(3-bromo-4-cyano-2-fluorophenyl)-4-methylpiperidine-4-carboxylic acid
CID 107532839
2-bromo-3-propan-2-ylbenzonitrile
CID 131568645
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637
2-(1-acetylcyclopropyl)benzonitrile
CID 117047181
3-acetyl-2-ethylbenzonitrile
CID 91208313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile?
The IUPAC name of 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile (CID 86133135) is 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile.
What is the SMILES notation for 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile?
The canonical SMILES for 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile is CC1(C)CCC(=O)C(C(=O)c2cccc(C#N)c2Br)C1=O.
What is the InChIKey of 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile?
The InChIKey is ONYQEXDQVRFDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-16(2)7-6-11(19)12(15(16)21)14(20)10-5-3-4-9(8-18)13(10)17/h3-5,12H,6-7H2,1-2H3.
What are the key properties of 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile?
2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile has a molecular weight of 348.20 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile is sourced from PubChem (CID 86133135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).