2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde

C9H9Cl2NO3 — CID 139331224

IUPAC2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde
SMILESCOC(C=O)(OC)c1c(Cl)ccnc1Cl
InChIInChI=1S/C9H9Cl2NO3/c1-14-9(5-13,15-2)7-6(10)3-4-12-8(7)11/h3-5H,1-2H3
InChIKeyXFDDQORETRNHPS-UHFFFAOYSA-N
MW250.08 g/mol
LogP2.03
Rot. Bonds4

About 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde

2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde (PubChem CID 139331224) has the molecular formula C9H9Cl2NO3 and a molecular weight of 250.08 g/mol. Its IUPAC name is 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde.

Molecular Properties

Compound Name2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde
PubChem CID139331224
Molecular FormulaC9H9Cl2NO3
Molecular Weight250.08 g/mol
Exact Mass249.00
IUPAC Name2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde
SMILESCOC(C=O)(OC)c1c(Cl)ccnc1Cl
InChIInChI=1S/C9H9Cl2NO3/c1-14-9(5-13,15-2)7-6(10)3-4-12-8(7)11/h3-5H,1-2H3
InChIKeyXFDDQORETRNHPS-UHFFFAOYSA-N
XLogP2.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde?
The IUPAC name of 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde (CID 139331224) is 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde.
What is the SMILES notation for 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde?
The canonical SMILES for 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde is COC(C=O)(OC)c1c(Cl)ccnc1Cl.
What is the InChIKey of 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde?
The InChIKey is XFDDQORETRNHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO3/c1-14-9(5-13,15-2)7-6(10)3-4-12-8(7)11/h3-5H,1-2H3.
What are the key properties of 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde?
2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde has a molecular weight of 250.08 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-3-pyridinyl)-2,2-dimethoxyacetaldehyde is sourced from PubChem (CID 139331224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).