5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile

C11H7BrN2O — CID 131377751

IUPAC5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(CC(=O)CBr)c1
InChIInChI=1S/C11H7BrN2O/c12-5-11(15)4-8-1-9(6-13)3-10(2-8)7-14/h1-3H,4-5H2
InChIKeyANXFKASUBNANBQ-UHFFFAOYSA-N
MW263.09 g/mol
LogP1.94
Rot. Bonds3

About 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile

5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile (PubChem CID 131377751) has the molecular formula C11H7BrN2O and a molecular weight of 263.09 g/mol. Its IUPAC name is 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile
PubChem CID131377751
Molecular FormulaC11H7BrN2O
Molecular Weight263.09 g/mol
Exact Mass261.97
IUPAC Name5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(CC(=O)CBr)c1
InChIInChI=1S/C11H7BrN2O/c12-5-11(15)4-8-1-9(6-13)3-10(2-8)7-14/h1-3H,4-5H2
InChIKeyANXFKASUBNANBQ-UHFFFAOYSA-N
XLogP1.94
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile
CID 118832341
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276
4-(3-bromo-2-oxopropyl)-2-sulfanylbenzonitrile
CID 118812538
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
2-[3-(3-chloro-2-oxopropyl)-5-cyanophenyl]-2-hydroxyacetic acid
CID 134656617
2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
CID 134656532
ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate
CID 134653415
1-bromo-3-(3-chloro-5-methylphenyl)propan-2-one
CID 130849296
methyl 2-[3-bromo-5-(3-bromo-2-oxopropyl)phenyl]acetate
CID 134634942
3-(2-bromoacetyl)-4-hydroxy-5-iodobenzonitrile
CID 171019632
1-bromo-3-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616516
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile (CID 131377751) is 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(CC(=O)CBr)c1.
What is the InChIKey of 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile?
The InChIKey is ANXFKASUBNANBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O/c12-5-11(15)4-8-1-9(6-13)3-10(2-8)7-14/h1-3H,4-5H2.
What are the key properties of 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile?
5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile has a molecular weight of 263.09 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-oxopropyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 131377751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).