[(1R)-5-bromo-1-cyanopentyl] acetate

C8H12BrNO2 — CID 102294116

IUPAC[(1R)-5-bromo-1-cyanopentyl] acetate
SMILESCC(=O)O[C@@H](C#N)CCCCBr
InChIInChI=1S/C8H12BrNO2/c1-7(11)12-8(6-10)4-2-3-5-9/h8H,2-5H2,1H3/t8-/m1/s1
InChIKeyCQAQKZCATDLVEY-MRVPVSSYSA-N
MW234.09 g/mol
LogP2.01
Rot. Bonds5

About [(1R)-5-bromo-1-cyanopentyl] acetate

[(1R)-5-bromo-1-cyanopentyl] acetate (PubChem CID 102294116) has the molecular formula C8H12BrNO2 and a molecular weight of 234.09 g/mol. Its IUPAC name is [(1R)-5-bromo-1-cyanopentyl] acetate.

Molecular Properties

Compound Name[(1R)-5-bromo-1-cyanopentyl] acetate
PubChem CID102294116
Molecular FormulaC8H12BrNO2
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name[(1R)-5-bromo-1-cyanopentyl] acetate
SMILESCC(=O)O[C@@H](C#N)CCCCBr
InChIInChI=1S/C8H12BrNO2/c1-7(11)12-8(6-10)4-2-3-5-9/h8H,2-5H2,1H3/t8-/m1/s1
InChIKeyCQAQKZCATDLVEY-MRVPVSSYSA-N
XLogP2.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115
[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium
CID 175143909
[(1S)-1-cyanooctyl] propanoate
CID 71354114
1-cyanoheptyl methyl carbonate
CID 10420302
(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
CID 603543
1-cyanobut-3-enyl acetate
CID 73018161
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
1-(diethylamino)non-2-yn-4-yl acetate
CID 21317526
(1-cyano-1,4-dimethoxypentan-3-yl) acetate
CID 547756

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-bromo-1-cyanopentyl] acetate?
The IUPAC name of [(1R)-5-bromo-1-cyanopentyl] acetate (CID 102294116) is [(1R)-5-bromo-1-cyanopentyl] acetate.
What is the SMILES notation for [(1R)-5-bromo-1-cyanopentyl] acetate?
The canonical SMILES for [(1R)-5-bromo-1-cyanopentyl] acetate is CC(=O)O[C@@H](C#N)CCCCBr.
What is the InChIKey of [(1R)-5-bromo-1-cyanopentyl] acetate?
The InChIKey is CQAQKZCATDLVEY-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12BrNO2/c1-7(11)12-8(6-10)4-2-3-5-9/h8H,2-5H2,1H3/t8-/m1/s1.
What are the key properties of [(1R)-5-bromo-1-cyanopentyl] acetate?
[(1R)-5-bromo-1-cyanopentyl] acetate has a molecular weight of 234.09 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-bromo-1-cyanopentyl] acetate is sourced from PubChem (CID 102294116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).