3-(3,4-dichlorophenyl)-3-oxopropanenitrile

C9H5Cl2NO — CID 2758063

IUPAC3-(3,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKeyHUEULXLHYYYTTP-UHFFFAOYSA-N
MW214.05 g/mol
LogP3.09
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-3-oxopropanenitrile

3-(3,4-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 2758063) has the molecular formula C9H5Cl2NO and a molecular weight of 214.05 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-3-oxopropanenitrile
PubChem CID2758063
Molecular FormulaC9H5Cl2NO
Molecular Weight214.05 g/mol
Exact Mass212.97
IUPAC Name3-(3,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKeyHUEULXLHYYYTTP-UHFFFAOYSA-N
XLogP3.09
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 5018129
1-(3,4-dichlorophenyl)-2-sulfanylethanone
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1-(3,4-dichlorophenyl)pentane-1,4-dione
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1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
2-chloro-5-(2-hydroxyacetyl)benzonitrile
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4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
CID 93213479
2-(2,4-dichlorophenyl)-1-(3,4-dichlorophenyl)ethanone
CID 63409426
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
CID 88763605
CID 88763605
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)propan-1-one
CID 24726104
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3,4-dichlorophenyl)-3-oxopropanenitrile (CID 2758063) is 3-(3,4-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3,4-dichlorophenyl)-3-oxopropanenitrile is N#CCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is HUEULXLHYYYTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2.
What are the key properties of 3-(3,4-dichlorophenyl)-3-oxopropanenitrile?
3-(3,4-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 214.05 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 2758063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).