3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile

C9H7Cl2NO — CID 79118978

IUPAC3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H7Cl2NO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5,9,13H,1H2
InChIKeyRMHYPRDPACWNNQ-UHFFFAOYSA-N
MW216.07 g/mol
LogP2.94
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile

3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile (PubChem CID 79118978) has the molecular formula C9H7Cl2NO and a molecular weight of 216.07 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile
PubChem CID79118978
Molecular FormulaC9H7Cl2NO
Molecular Weight216.07 g/mol
Exact Mass214.99
IUPAC Name3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H7Cl2NO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5,9,13H,1H2
InChIKeyRMHYPRDPACWNNQ-UHFFFAOYSA-N
XLogP2.94
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile (CID 79118978) is 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile is N#CCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile?
The InChIKey is RMHYPRDPACWNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5,9,13H,1H2.
What are the key properties of 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile?
3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile has a molecular weight of 216.07 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 79118978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).