2-(1-chloropropyl)-6-hydroxybenzonitrile

C10H10ClNO — CID 89281146

IUPAC2-(1-chloropropyl)-6-hydroxybenzonitrile
SMILESCCC(Cl)c1cccc(O)c1C#N
InChIInChI=1S/C10H10ClNO/c1-2-9(11)7-4-3-5-10(13)8(7)6-12/h3-5,9,13H,2H2,1H3
InChIKeyQAIDSQWMBJPKMX-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.95
Rot. Bonds2

About 2-(1-chloropropyl)-6-hydroxybenzonitrile

2-(1-chloropropyl)-6-hydroxybenzonitrile (PubChem CID 89281146) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 2-(1-chloropropyl)-6-hydroxybenzonitrile.

Molecular Properties

Compound Name2-(1-chloropropyl)-6-hydroxybenzonitrile
PubChem CID89281146
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name2-(1-chloropropyl)-6-hydroxybenzonitrile
SMILESCCC(Cl)c1cccc(O)c1C#N
InChIInChI=1S/C10H10ClNO/c1-2-9(11)7-4-3-5-10(13)8(7)6-12/h3-5,9,13H,2H2,1H3
InChIKeyQAIDSQWMBJPKMX-UHFFFAOYSA-N
XLogP2.95
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloropropyl)-6-hydroxybenzonitrile?
The IUPAC name of 2-(1-chloropropyl)-6-hydroxybenzonitrile (CID 89281146) is 2-(1-chloropropyl)-6-hydroxybenzonitrile.
What is the SMILES notation for 2-(1-chloropropyl)-6-hydroxybenzonitrile?
The canonical SMILES for 2-(1-chloropropyl)-6-hydroxybenzonitrile is CCC(Cl)c1cccc(O)c1C#N.
What is the InChIKey of 2-(1-chloropropyl)-6-hydroxybenzonitrile?
The InChIKey is QAIDSQWMBJPKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-2-9(11)7-4-3-5-10(13)8(7)6-12/h3-5,9,13H,2H2,1H3.
What are the key properties of 2-(1-chloropropyl)-6-hydroxybenzonitrile?
2-(1-chloropropyl)-6-hydroxybenzonitrile has a molecular weight of 195.65 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropropyl)-6-hydroxybenzonitrile is sourced from PubChem (CID 89281146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).