3-(2-chlorophenyl)-3-hydroxypropanenitrile

C9H8ClNO — CID 11975498

IUPAC3-(2-chlorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1ccccc1Cl
InChIInChI=1S/C9H8ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4,9,12H,5H2
InChIKeyWGEQAWBTLBNXNK-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.29
Rot. Bonds2

About 3-(2-chlorophenyl)-3-hydroxypropanenitrile

3-(2-chlorophenyl)-3-hydroxypropanenitrile (PubChem CID 11975498) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-hydroxypropanenitrile
PubChem CID11975498
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name3-(2-chlorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1ccccc1Cl
InChIInChI=1S/C9H8ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4,9,12H,5H2
InChIKeyWGEQAWBTLBNXNK-UHFFFAOYSA-N
XLogP2.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(2-chlorophenyl)-3-hydroxypropanenitrile (CID 11975498) is 3-(2-chlorophenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(2-chlorophenyl)-3-hydroxypropanenitrile is N#CCC(O)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-3-hydroxypropanenitrile?
The InChIKey is WGEQAWBTLBNXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4,9,12H,5H2.
What are the key properties of 3-(2-chlorophenyl)-3-hydroxypropanenitrile?
3-(2-chlorophenyl)-3-hydroxypropanenitrile has a molecular weight of 181.62 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 11975498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).