3-(4-bromo-2-cyanophenyl)propyl acetate

C12H12BrNO2 — CID 22503381

IUPAC3-(4-bromo-2-cyanophenyl)propyl acetate
SMILESCC(=O)OCCCc1ccc(Br)cc1C#N
InChIInChI=1S/C12H12BrNO2/c1-9(15)16-6-2-3-10-4-5-12(13)7-11(10)8-14/h4-5,7H,2-3,6H2,1H3
InChIKeyHYDSVCYPYNLNDF-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-bromo-2-cyanophenyl)propyl acetate

3-(4-bromo-2-cyanophenyl)propyl acetate (PubChem CID 22503381) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-(4-bromo-2-cyanophenyl)propyl acetate.

Molecular Properties

Compound Name3-(4-bromo-2-cyanophenyl)propyl acetate
PubChem CID22503381
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-(4-bromo-2-cyanophenyl)propyl acetate
SMILESCC(=O)OCCCc1ccc(Br)cc1C#N
InChIInChI=1S/C12H12BrNO2/c1-9(15)16-6-2-3-10-4-5-12(13)7-11(10)8-14/h4-5,7H,2-3,6H2,1H3
InChIKeyHYDSVCYPYNLNDF-UHFFFAOYSA-N
XLogP2.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972
methyl 4-(3-bromopropyl)-3-cyanobenzoate
CID 134649336
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411
tert-butyl N-[(4-bromo-2-cyanophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144863027
N-acetyl-N-(4-bromo-2-cyanophenyl)acetamide
CID 59418663
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
6-(2-amino-4-chlorophenyl)hexyl acetate
CID 173011467
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
2-[5-bromo-2-(hydroxymethyl)phenyl]sulfanylethyl acetate
CID 172808153
3-(5-chloro-2-methylphenyl)propyl acetate
CID 18984733
(4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate
CID 167850557

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-cyanophenyl)propyl acetate?
The IUPAC name of 3-(4-bromo-2-cyanophenyl)propyl acetate (CID 22503381) is 3-(4-bromo-2-cyanophenyl)propyl acetate.
What is the SMILES notation for 3-(4-bromo-2-cyanophenyl)propyl acetate?
The canonical SMILES for 3-(4-bromo-2-cyanophenyl)propyl acetate is CC(=O)OCCCc1ccc(Br)cc1C#N.
What is the InChIKey of 3-(4-bromo-2-cyanophenyl)propyl acetate?
The InChIKey is HYDSVCYPYNLNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-9(15)16-6-2-3-10-4-5-12(13)7-11(10)8-14/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3-(4-bromo-2-cyanophenyl)propyl acetate?
3-(4-bromo-2-cyanophenyl)propyl acetate has a molecular weight of 282.14 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-cyanophenyl)propyl acetate is sourced from PubChem (CID 22503381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).