3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile

C9H5BrClNO — CID 16658123

IUPAC3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H5BrClNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKeyOYXBXLJNOOIBRA-UHFFFAOYSA-N
MW258.50 g/mol
LogP3.20
Rot. Bonds2

About 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile

3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile (PubChem CID 16658123) has the molecular formula C9H5BrClNO and a molecular weight of 258.50 g/mol. Its IUPAC name is 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile
PubChem CID16658123
Molecular FormulaC9H5BrClNO
Molecular Weight258.50 g/mol
Exact Mass256.92
IUPAC Name3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H5BrClNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKeyOYXBXLJNOOIBRA-UHFFFAOYSA-N
XLogP3.20
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile (CID 16658123) is 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile is N#CCC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile?
The InChIKey is OYXBXLJNOOIBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5H,3H2.
What are the key properties of 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile?
3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile has a molecular weight of 258.50 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 16658123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).