5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile

C14H11BrN2O2 — CID 80602654

IUPAC5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
SMILESCn1cccc1C(=O)COc1ccc(Br)cc1C#N
InChIInChI=1S/C14H11BrN2O2/c1-17-6-2-3-12(17)13(18)9-19-14-5-4-11(15)7-10(14)8-16/h2-7H,9H2,1H3
InChIKeyUYLSBEPWQVUAMN-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.92
Rot. Bonds4

About 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile

5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile (PubChem CID 80602654) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
PubChem CID80602654
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
SMILESCn1cccc1C(=O)COc1ccc(Br)cc1C#N
InChIInChI=1S/C14H11BrN2O2/c1-17-6-2-3-12(17)13(18)9-19-14-5-4-11(15)7-10(14)8-16/h2-7H,9H2,1H3
InChIKeyUYLSBEPWQVUAMN-UHFFFAOYSA-N
XLogP2.92
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 60624990
2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 115918544
5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
CID 83146350
4-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 31094678
5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136314
2-(2,4-dimethylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411926
2-(3,5-dimethoxyphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411982
2-(4-bromo-2-cyanophenoxy)-N-propylacetamide
CID 80601766
5-bromo-2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 115776936
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile
CID 80602742

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile (CID 80602654) is 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile is Cn1cccc1C(=O)COc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is UYLSBEPWQVUAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-17-6-2-3-12(17)13(18)9-19-14-5-4-11(15)7-10(14)8-16/h2-7H,9H2,1H3.
What are the key properties of 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile?
5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 319.16 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 80602654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).