1-bromopentan-2-yl acetate

C7H13BrO2 — CID 14264119

IUPAC1-bromopentan-2-yl acetate
SMILESCCCC(CBr)OC(C)=O
InChIInChI=1S/C7H13BrO2/c1-3-4-7(5-8)10-6(2)9/h7H,3-5H2,1-2H3
InChIKeyBINHATSTTSPNQO-UHFFFAOYSA-N
MW209.08 g/mol
LogP2.11
Rot. Bonds4

About 1-bromopentan-2-yl acetate

1-bromopentan-2-yl acetate (PubChem CID 14264119) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 1-bromopentan-2-yl acetate.

Molecular Properties

Compound Name1-bromopentan-2-yl acetate
PubChem CID14264119
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name1-bromopentan-2-yl acetate
SMILESCCCC(CBr)OC(C)=O
InChIInChI=1S/C7H13BrO2/c1-3-4-7(5-8)10-6(2)9/h7H,3-5H2,1-2H3
InChIKeyBINHATSTTSPNQO-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(313C)heptan-4-yl acetate
CID 117065532
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
4,10-dimethyltridecan-7-yl acetate
CID 87224928
(4S)-4-acetyloxyheptanoic acid
CID 166058872
[(2S)-1-bromo-3-(dimethylamino)propan-2-yl] acetate
CID 58653720
[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
CID 20779854
9-methyldodecan-6-yl acetate
CID 10657820
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
[(2S)-1-bromo-4-(2-hydroxyphenyl)butan-2-yl] acetate
CID 69247548
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;pentan-2-yl acetate
CID 174372937
1-aminobutyl acetate
CID 22643639

Frequently Asked Questions

What is the IUPAC name of 1-bromopentan-2-yl acetate?
The IUPAC name of 1-bromopentan-2-yl acetate (CID 14264119) is 1-bromopentan-2-yl acetate.
What is the SMILES notation for 1-bromopentan-2-yl acetate?
The canonical SMILES for 1-bromopentan-2-yl acetate is CCCC(CBr)OC(C)=O.
What is the InChIKey of 1-bromopentan-2-yl acetate?
The InChIKey is BINHATSTTSPNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-3-4-7(5-8)10-6(2)9/h7H,3-5H2,1-2H3.
What are the key properties of 1-bromopentan-2-yl acetate?
1-bromopentan-2-yl acetate has a molecular weight of 209.08 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopentan-2-yl acetate is sourced from PubChem (CID 14264119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).