2-(2-bromo-5-methoxybenzoyl)pentanenitrile

C13H14BrNO2 — CID 79405698

IUPAC2-(2-bromo-5-methoxybenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H14BrNO2/c1-3-4-9(8-15)13(16)11-7-10(17-2)5-6-12(11)14/h5-7,9H,3-4H2,1-2H3
InChIKeyXHRKEODASGMOBY-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.58
Rot. Bonds5

About 2-(2-bromo-5-methoxybenzoyl)pentanenitrile

2-(2-bromo-5-methoxybenzoyl)pentanenitrile (PubChem CID 79405698) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxybenzoyl)pentanenitrile.

Molecular Properties

Compound Name2-(2-bromo-5-methoxybenzoyl)pentanenitrile
PubChem CID79405698
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-(2-bromo-5-methoxybenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H14BrNO2/c1-3-4-9(8-15)13(16)11-7-10(17-2)5-6-12(11)14/h5-7,9H,3-4H2,1-2H3
InChIKeyXHRKEODASGMOBY-UHFFFAOYSA-N
XLogP3.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethoxybenzoyl)pentanenitrile
CID 79405162
1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one
CID 105091419
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(2-bromo-5-methoxyphenyl)-3-methylpentan-1-one
CID 105091755
2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile
CID 79405215
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
2-(3-bromo-5-methylbenzoyl)pentanenitrile
CID 104853055
1-(2-bromo-5-methoxyphenyl)-2-propan-2-yloxyethanone
CID 105117164

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxybenzoyl)pentanenitrile?
The IUPAC name of 2-(2-bromo-5-methoxybenzoyl)pentanenitrile (CID 79405698) is 2-(2-bromo-5-methoxybenzoyl)pentanenitrile.
What is the SMILES notation for 2-(2-bromo-5-methoxybenzoyl)pentanenitrile?
The canonical SMILES for 2-(2-bromo-5-methoxybenzoyl)pentanenitrile is CCCC(C#N)C(=O)c1cc(OC)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-methoxybenzoyl)pentanenitrile?
The InChIKey is XHRKEODASGMOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-4-9(8-15)13(16)11-7-10(17-2)5-6-12(11)14/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 2-(2-bromo-5-methoxybenzoyl)pentanenitrile?
2-(2-bromo-5-methoxybenzoyl)pentanenitrile has a molecular weight of 296.16 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxybenzoyl)pentanenitrile is sourced from PubChem (CID 79405698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).