methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate

C16H20BrNO2 — CID 59419923

IUPACmethyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate
SMILESCOC(=O)c1cccc(C(C#N)(CCCBr)C(C)C)c1
InChIInChI=1S/C16H20BrNO2/c1-12(2)16(11-18,8-5-9-17)14-7-4-6-13(10-14)15(19)20-3/h4,6-7,10,12H,5,8-9H2,1-3H3
InChIKeyRSYJWBDTRKBRAT-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.07
Rot. Bonds6

About methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate

methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate (PubChem CID 59419923) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate
PubChem CID59419923
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Namemethyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate
SMILESCOC(=O)c1cccc(C(C#N)(CCCBr)C(C)C)c1
InChIInChI=1S/C16H20BrNO2/c1-12(2)16(11-18,8-5-9-17)14-7-4-6-13(10-14)15(19)20-3/h4,6-7,10,12H,5,8-9H2,1-3H3
InChIKeyRSYJWBDTRKBRAT-UHFFFAOYSA-N
XLogP4.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[[4-cyano-4-[3-(methoxymethyl)phenyl]-5-methylhexyl]-methylamino]ethyl]benzoate
CID 138630779
ethane;methyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 145169105
methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848
methyl 3-(6-bromohexa-1,2-dien-3-yl)benzoate
CID 174726726
CID 70265363
CID 70265363
methyl 3-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-5-[3-cyano-3-(3,4-dimethoxyphenyl)-2-methyl-6-[methyl-[2-(3-propan-2-yloxycarbonylphenyl)ethyl]amino]hexyl]benzoate
CID 146555764
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
methyl 3-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-ethoxy-6-hydroxyhexyl]amino]ethyl]benzoate
CID 141227681
2-methoxyethyl 3-[2-[[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 25131314
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
methyl 4-(3-bromopropyl)-3-cyanobenzoate
CID 134649336

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate?
The IUPAC name of methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate (CID 59419923) is methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate.
What is the SMILES notation for methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate?
The canonical SMILES for methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate is COC(=O)c1cccc(C(C#N)(CCCBr)C(C)C)c1.
What is the InChIKey of methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate?
The InChIKey is RSYJWBDTRKBRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-12(2)16(11-18,8-5-9-17)14-7-4-6-13(10-14)15(19)20-3/h4,6-7,10,12H,5,8-9H2,1-3H3.
What are the key properties of methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate?
methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate has a molecular weight of 338.25 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-bromo-3-cyano-2-methylhexan-3-yl)benzoate is sourced from PubChem (CID 59419923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).