2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile

C₈H₆ClNO₂ — CID 143794107

About 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile

2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile (PubChem CID 143794107) has the molecular formula C₈H₆ClNO₂ and a molecular weight of 183.59 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile
• PubChem CID: 143794107
• Molecular Formula: C₈H₆ClNO₂
• Molecular Weight: 183.59 g/mol
• Exact Mass: 183.01
• IUPAC Name: 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile
• SMILES: N#CC(O)(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C8H6ClNO2/c9-7-3-1-6(2-4-7)8(11,12)5-10/h1-4,11-12H
• InChIKey: NZLZKJYBLHJRQI-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 64.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	183.59
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile?

The IUPAC name of 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile (CID 143794107) is 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile.

What is the SMILES notation for 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile?

The canonical SMILES for 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile is N#CC(O)(O)c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile?

The InChIKey is NZLZKJYBLHJRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c9-7-3-1-6(2-4-7)8(11,12)5-10/h1-4,11-12H.

What are the key properties of 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile?

2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile has a molecular weight of 183.59 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile is sourced from PubChem (CID 143794107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143794107 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.