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

C16H11Cl2NO — CID 62830465

IUPAC3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H11Cl2NO/c1-10-3-2-4-11(7-10)13(9-19)16(20)12-5-6-14(17)15(18)8-12/h2-8,13H,1H3
InChIKeyHEBDTTNKLFXWIE-UHFFFAOYSA-N
MW304.18 g/mol
LogP4.79
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile (PubChem CID 62830465) has the molecular formula C16H11Cl2NO and a molecular weight of 304.18 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
PubChem CID62830465
Molecular FormulaC16H11Cl2NO
Molecular Weight304.18 g/mol
Exact Mass303.02
IUPAC Name3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H11Cl2NO/c1-10-3-2-4-11(7-10)13(9-19)16(20)12-5-6-14(17)15(18)8-12/h2-8,13H,1H3
InChIKeyHEBDTTNKLFXWIE-UHFFFAOYSA-N
XLogP4.79
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 82773124
3-(2-bromo-4-chlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 107988512
2-(3-bromophenyl)-3-(4-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 107988482
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
3-(3-chloro-4-fluorophenyl)-3-oxo-2-phenylpropanenitrile
CID 82875579
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62829603
2-(2-chloro-4-fluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 63037593
3-(3-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 104853029
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile (CID 62830465) is 3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile is Cc1cccc(C(C#N)C(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The InChIKey is HEBDTTNKLFXWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO/c1-10-3-2-4-11(7-10)13(9-19)16(20)12-5-6-14(17)15(18)8-12/h2-8,13H,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile?
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile has a molecular weight of 304.18 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 62830465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).