3-(3-bromophenyl)-3-oxopropanenitrile

C9H6BrNO — CID 2756839

IUPAC3-(3-bromophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKeyVBFNSHGLANEMRM-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.55
Rot. Bonds2

About 3-(3-bromophenyl)-3-oxopropanenitrile

3-(3-bromophenyl)-3-oxopropanenitrile (PubChem CID 2756839) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-oxopropanenitrile
PubChem CID2756839
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name3-(3-bromophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKeyVBFNSHGLANEMRM-UHFFFAOYSA-N
XLogP2.55
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-bromophenyl)-3-oxopropanenitrile (CID 2756839) is 3-(3-bromophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-bromophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-bromophenyl)-3-oxopropanenitrile is N#CCC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-3-oxopropanenitrile?
The InChIKey is VBFNSHGLANEMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2.
What are the key properties of 3-(3-bromophenyl)-3-oxopropanenitrile?
3-(3-bromophenyl)-3-oxopropanenitrile has a molecular weight of 224.06 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 2756839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).