2-(3-bromo-4-methoxybenzoyl)butanenitrile

C12H12BrNO2 — CID 61034193

IUPAC2-(3-bromo-4-methoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H12BrNO2/c1-3-8(7-14)12(15)9-4-5-11(16-2)10(13)6-9/h4-6,8H,3H2,1-2H3
InChIKeyOOQSHIFAAXNHFY-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.19
Rot. Bonds4

About 2-(3-bromo-4-methoxybenzoyl)butanenitrile

2-(3-bromo-4-methoxybenzoyl)butanenitrile (PubChem CID 61034193) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxybenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methoxybenzoyl)butanenitrile
PubChem CID61034193
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name2-(3-bromo-4-methoxybenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H12BrNO2/c1-3-8(7-14)12(15)9-4-5-11(16-2)10(13)6-9/h4-6,8H,3H2,1-2H3
InChIKeyOOQSHIFAAXNHFY-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-(3-ethyl-4-methoxybenzoyl)butanenitrile
CID 116923692
2-(3-fluoro-4-methoxybenzoyl)butanenitrile
CID 62919553
2-(4-methoxy-3-propan-2-ylbenzoyl)butanenitrile
CID 116923679
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
CID 82124504
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
CID 55209192
2-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919326
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxybenzoyl)butanenitrile?
The IUPAC name of 2-(3-bromo-4-methoxybenzoyl)butanenitrile (CID 61034193) is 2-(3-bromo-4-methoxybenzoyl)butanenitrile.
What is the SMILES notation for 2-(3-bromo-4-methoxybenzoyl)butanenitrile?
The canonical SMILES for 2-(3-bromo-4-methoxybenzoyl)butanenitrile is CCC(C#N)C(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-methoxybenzoyl)butanenitrile?
The InChIKey is OOQSHIFAAXNHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-3-8(7-14)12(15)9-4-5-11(16-2)10(13)6-9/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-4-methoxybenzoyl)butanenitrile?
2-(3-bromo-4-methoxybenzoyl)butanenitrile has a molecular weight of 282.14 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxybenzoyl)butanenitrile is sourced from PubChem (CID 61034193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).