5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile

C14H15Br2NO — CID 86224027

IUPAC5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile
SMILESN#CC(CC=C(Br)Br)CCOCc1ccccc1
InChIInChI=1S/C14H15Br2NO/c15-14(16)7-6-12(10-17)8-9-18-11-13-4-2-1-3-5-13/h1-5,7,12H,6,8-9,11H2
InChIKeyPVSVUWNEQDIXPK-UHFFFAOYSA-N
MW373.09 g/mol
LogP4.75
Rot. Bonds7

About 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile

5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile (PubChem CID 86224027) has the molecular formula C14H15Br2NO and a molecular weight of 373.09 g/mol. Its IUPAC name is 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile.

Molecular Properties

Compound Name5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile
PubChem CID86224027
Molecular FormulaC14H15Br2NO
Molecular Weight373.09 g/mol
Exact Mass370.95
IUPAC Name5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile
SMILESN#CC(CC=C(Br)Br)CCOCc1ccccc1
InChIInChI=1S/C14H15Br2NO/c15-14(16)7-6-12(10-17)8-9-18-11-13-4-2-1-3-5-13/h1-5,7,12H,6,8-9,11H2
InChIKeyPVSVUWNEQDIXPK-UHFFFAOYSA-N
XLogP4.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.09
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-9,9-dibromo-3-methylnon-8-enoxy]methylbenzene
CID 134859312
(2S,3R)-3-methyl-2,5-bis(phenylmethoxy)pentanenitrile
CID 15739741
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane
CID 101387059
3-cyano-4-phenylmethoxybutanoic acid
CID 90860615
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
2-hydroxy-4-phenylmethoxybutanal
CID 130035859
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
2-hydroxy-3-methylidene-5-phenylmethoxypentanenitrile
CID 71393205
(Z)-1-bromo-3-phenylmethoxyprop-1-en-1-ol
CID 174340205
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705

Frequently Asked Questions

What is the IUPAC name of 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile?
The IUPAC name of 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile (CID 86224027) is 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile.
What is the SMILES notation for 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile?
The canonical SMILES for 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile is N#CC(CC=C(Br)Br)CCOCc1ccccc1.
What is the InChIKey of 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile?
The InChIKey is PVSVUWNEQDIXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NO/c15-14(16)7-6-12(10-17)8-9-18-11-13-4-2-1-3-5-13/h1-5,7,12H,6,8-9,11H2.
What are the key properties of 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile?
5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile has a molecular weight of 373.09 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-2-(2-phenylmethoxyethyl)pent-4-enenitrile is sourced from PubChem (CID 86224027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).