3-(3-chlorophenyl)-3-hydroxypropanenitrile

C9H8ClNO — CID 13004554

IUPAC3-(3-chlorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(Cl)c1
InChIInChI=1S/C9H8ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6,9,12H,4H2
InChIKeyOJIUDSWBBPLJFC-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.29
Rot. Bonds2

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

3-(3-chlorophenyl)-3-hydroxypropanenitrile (PubChem CID 13004554) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-hydroxypropanenitrile
PubChem CID13004554
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name3-(3-chlorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1cccc(Cl)c1
InChIInChI=1S/C9H8ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6,9,12H,4H2
InChIKeyOJIUDSWBBPLJFC-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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Related Compounds

3-(3,5-dichlorophenyl)-3-hydroxypropanenitrile
CID 79118978
CID 89091922
CID 89091922
(1R)-2-chloro-1-(3-chlorophenyl)ethanol
CID 10375278
3-(3-chlorophenyl)pentanenitrile
CID 83685399
3-chloro-1-(3-chlorophenyl)propan-1-ol
CID 22621587
(3-chlorophenyl)-fluoromethanol
CID 70239224
(3-chlorophenyl)methanediol
CID 20679602
1-(3-chlorophenyl)-2-propan-2-ylsulfanylethanol
CID 65132101
2-amino-1-(3-chlorophenyl)ethanol;carbonic acid
CID 67865938
3-(3-chlorophenyl)-3-hydroxypropanoate
CID 19770450
3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile
CID 67316257
3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile
CID 55174518

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(3-chlorophenyl)-3-hydroxypropanenitrile (CID 13004554) is 3-(3-chlorophenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(3-chlorophenyl)-3-hydroxypropanenitrile is N#CCC(O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-3-hydroxypropanenitrile?
The InChIKey is OJIUDSWBBPLJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6,9,12H,4H2.
What are the key properties of 3-(3-chlorophenyl)-3-hydroxypropanenitrile?
3-(3-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-(3-chlorophenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 13004554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).