(2-chloro-4-pyridinyl) 2,2-dimethylpropanoate

C10H12ClNO2 — CID 135029376

IUPAC(2-chloro-4-pyridinyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccnc(Cl)c1
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)9(13)14-7-4-5-12-8(11)6-7/h4-6H,1-3H3
InChIKeyDCFHULYSFIIFGH-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.69
Rot. Bonds1

About (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate

(2-chloro-4-pyridinyl) 2,2-dimethylpropanoate (PubChem CID 135029376) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl) 2,2-dimethylpropanoate
PubChem CID135029376
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(2-chloro-4-pyridinyl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccnc(Cl)c1
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)9(13)14-7-4-5-12-8(11)6-7/h4-6H,1-3H3
InChIKeyDCFHULYSFIIFGH-UHFFFAOYSA-N
XLogP2.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate?
The IUPAC name of (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate (CID 135029376) is (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccnc(Cl)c1.
What is the InChIKey of (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate?
The InChIKey is DCFHULYSFIIFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-10(2,3)9(13)14-7-4-5-12-8(11)6-7/h4-6H,1-3H3.
What are the key properties of (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate?
(2-chloro-4-pyridinyl) 2,2-dimethylpropanoate has a molecular weight of 213.66 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 135029376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).