2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile

C12H9BrN2O2 — CID 82124504

IUPAC2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
SMILESCOc1ccc(C(=O)CC(C#N)C#N)cc1Br
InChIInChI=1S/C12H9BrN2O2/c1-17-12-3-2-9(5-10(12)13)11(16)4-8(6-14)7-15/h2-3,5,8H,4H2,1H3
InChIKeyAEDMADNEIAKNGN-UHFFFAOYSA-N
MW293.12 g/mol
LogP2.69
Rot. Bonds4

About 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile

2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile (PubChem CID 82124504) has the molecular formula C12H9BrN2O2 and a molecular weight of 293.12 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
PubChem CID82124504
Molecular FormulaC12H9BrN2O2
Molecular Weight293.12 g/mol
Exact Mass291.98
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
SMILESCOc1ccc(C(=O)CC(C#N)C#N)cc1Br
InChIInChI=1S/C12H9BrN2O2/c1-17-12-3-2-9(5-10(12)13)11(16)4-8(6-14)7-15/h2-3,5,8H,4H2,1H3
InChIKeyAEDMADNEIAKNGN-UHFFFAOYSA-N
XLogP2.69
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
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CID 55155396
2-(3-bromo-4-methoxybenzoyl)butanenitrile
CID 61034193
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
3-bromo-N-(2-cyanopropyl)-4-methoxybenzamide
CID 55209192
4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide
CID 94311085
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
3-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
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CID 43799010

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile?
The IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile (CID 82124504) is 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile is COc1ccc(C(=O)CC(C#N)C#N)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile?
The InChIKey is AEDMADNEIAKNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2/c1-17-12-3-2-9(5-10(12)13)11(16)4-8(6-14)7-15/h2-3,5,8H,4H2,1H3.
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile?
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile has a molecular weight of 293.12 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile is sourced from PubChem (CID 82124504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).