3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile

C15H10BrNO2 — CID 60624033

IUPAC3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C15H10BrNO2/c16-13-5-2-4-12(8-13)15(18)10-19-14-6-1-3-11(7-14)9-17/h1-8H,10H2
InChIKeyZVWVXZRVSMHBGV-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.58
Rot. Bonds4

About 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile

3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile (PubChem CID 60624033) has the molecular formula C15H10BrNO2 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
PubChem CID60624033
Molecular FormulaC15H10BrNO2
Molecular Weight316.15 g/mol
Exact Mass314.99
IUPAC Name3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C15H10BrNO2/c16-13-5-2-4-12(8-13)15(18)10-19-14-6-1-3-11(7-14)9-17/h1-8H,10H2
InChIKeyZVWVXZRVSMHBGV-UHFFFAOYSA-N
XLogP3.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-2-naphthalen-2-yloxyethanone
CID 43413547
4-[2-(3-bromophenyl)-2-oxoethoxy]benzamide
CID 7931631
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
CID 4819139
1-(3-bromophenyl)-2-(4-tert-butylphenoxy)ethanone
CID 43412138
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049
3-(2-oxopentoxy)benzonitrile
CID 62044494
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile
CID 4819726
3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile
CID 9112805
[2-(3-bromophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23856812
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397
2-(3-bromophenoxy)ethyl 2-(4-cyanophenoxy)acetate
CID 9140855
3-[2-(2-iodophenoxy)acetyl]benzonitrile
CID 166021425

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile (CID 60624033) is 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile is N#Cc1cccc(OCC(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is ZVWVXZRVSMHBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2/c16-13-5-2-4-12(8-13)15(18)10-19-14-6-1-3-11(7-14)9-17/h1-8H,10H2.
What are the key properties of 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile?
3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 316.15 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 60624033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).