[(1R)-4-bromo-1-cyanobutyl] acetate

C7H10BrNO2 — CID 102294115

IUPAC[(1R)-4-bromo-1-cyanobutyl] acetate
SMILESCC(=O)O[C@@H](C#N)CCCBr
InChIInChI=1S/C7H10BrNO2/c1-6(10)11-7(5-9)3-2-4-8/h7H,2-4H2,1H3/t7-/m1/s1
InChIKeyFKSAEJGVOFHXBD-SSDOTTSWSA-N
MW220.07 g/mol
LogP1.62
Rot. Bonds4

About [(1R)-4-bromo-1-cyanobutyl] acetate

[(1R)-4-bromo-1-cyanobutyl] acetate (PubChem CID 102294115) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is [(1R)-4-bromo-1-cyanobutyl] acetate.

Molecular Properties

Compound Name[(1R)-4-bromo-1-cyanobutyl] acetate
PubChem CID102294115
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Name[(1R)-4-bromo-1-cyanobutyl] acetate
SMILESCC(=O)O[C@@H](C#N)CCCBr
InChIInChI=1S/C7H10BrNO2/c1-6(10)11-7(5-9)3-2-4-8/h7H,2-4H2,1H3/t7-/m1/s1
InChIKeyFKSAEJGVOFHXBD-SSDOTTSWSA-N
XLogP1.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 51.62
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

[(1R)-5-bromo-1-cyanopentyl] acetate
CID 102294116
[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539
(4-acetyloxy-4-cyanobutoxy)-(2-methylpropyl)-oxophosphanium
CID 175143909
(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
CID 603543
1-cyanobut-3-enyl acetate
CID 73018161
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445
methyl 5-bromo-2-cyanopentanoate
CID 101369397
(2-acetyloxy-5-bromopentyl) acetate
CID 72961243
1-cyanoheptyl methyl carbonate
CID 10420302
[(1S)-1-cyanooctyl] propanoate
CID 71354114
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-bromo-1-cyanobutyl] acetate?
The IUPAC name of [(1R)-4-bromo-1-cyanobutyl] acetate (CID 102294115) is [(1R)-4-bromo-1-cyanobutyl] acetate.
What is the SMILES notation for [(1R)-4-bromo-1-cyanobutyl] acetate?
The canonical SMILES for [(1R)-4-bromo-1-cyanobutyl] acetate is CC(=O)O[C@@H](C#N)CCCBr.
What is the InChIKey of [(1R)-4-bromo-1-cyanobutyl] acetate?
The InChIKey is FKSAEJGVOFHXBD-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H10BrNO2/c1-6(10)11-7(5-9)3-2-4-8/h7H,2-4H2,1H3/t7-/m1/s1.
What are the key properties of [(1R)-4-bromo-1-cyanobutyl] acetate?
[(1R)-4-bromo-1-cyanobutyl] acetate has a molecular weight of 220.07 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-bromo-1-cyanobutyl] acetate is sourced from PubChem (CID 102294115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).