(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile

C9H5Cl2NO — CID 94256868

IUPAC(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#C[C@H](C=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2NO/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-3,5,7H/t7-/m1/s1
InChIKeyVLVPUPYAEYXXJO-SSDOTTSWSA-N
MW214.05 g/mol
LogP2.80
Rot. Bonds2

About (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile

(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile (PubChem CID 94256868) has the molecular formula C9H5Cl2NO and a molecular weight of 214.05 g/mol. Its IUPAC name is (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
PubChem CID94256868
Molecular FormulaC9H5Cl2NO
Molecular Weight214.05 g/mol
Exact Mass212.97
IUPAC Name(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
SMILESN#C[C@H](C=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl2NO/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-3,5,7H/t7-/m1/s1
InChIKeyVLVPUPYAEYXXJO-SSDOTTSWSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
(2S)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 93296296
3-(3,4-dichlorophenyl)-2-methylbutanal
CID 123198585
(2S)-2-(3,4-dichlorophenyl)-3-oxobutanenitrile
CID 86325553
2-cyclopentyl-2-(3,4-dichlorophenyl)acetaldehyde
CID 87324074
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008
2-(3,4-dichlorophenyl)-2-(dimethylamino)acetaldehyde
CID 116908705
2-(3,4-dichlorophenyl)-3,3,3-trifluoropropanenitrile
CID 79559917
2-(3,4-dichlorophenyl)-3-(1,3-dioxol-2-yl)propanenitrile
CID 141005164
3-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 63525402
2-(cyclopentylamino)-2-(3,4-dichlorophenyl)acetonitrile
CID 54894364

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile (CID 94256868) is (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile is N#C[C@H](C=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
The InChIKey is VLVPUPYAEYXXJO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H5Cl2NO/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-3,5,7H/t7-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile?
(2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile has a molecular weight of 214.05 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichlorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 94256868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).