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MAC173979

CAT: 0931-T27972-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T27972-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
41501-64-8
Target
Others, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
MAC173979 inhibits E. coli de novo PABA biosynthesis and growth.
Smiles
[O-][N+](=O)C1=CC(=CC=C1)C(=O)\C=C(\Cl)Cl
Molecular Formula
C9H5Cl2NO3
Molecular Weight
246.05
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3,3-Dichloro-1-(3-nitrophenyl)prop-2-en-1-one
CAS Number41501-64-8
PubChem CID870578
IUPAC Name3,3-dichloro-1-(3-nitrophenyl)prop-2-en-1-one
Molecular FormulaC9H5Cl2NO3
Molecular Weight246.04
XLogP3.1
Topological Polar Surface Area62.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity294
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C=C(Cl)Cl
InChI
InChI=1S/C9H5Cl2NO3/c10-9(11)5-8(13)6-2-1-3-7(4-6)12(14)15/h1-5H
InChIKey
OGORZYUCNNDKIC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,3-Dichloro-1-(3-nitrophenyl)prop-2-en-1-one
CAS: 41501-64-8
CID: 870578
Formula: C9H5Cl2NO3
MW: 246.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.04
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass244.9646484
Monoisotopic Mass244.9646484
Topological Polar Surface Area62.9 Ų
Heavy Atom Count15
Formal Charge0
Complexity294
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5777675MAC173979

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