[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate

C15H11Cl2NO3 — CID 174992100

IUPAC[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate
SMILESO=C(OCCC(=O)c1cccnc1Cl)c1ccccc1Cl
InChIInChI=1S/C15H11Cl2NO3/c16-12-6-2-1-4-10(12)15(20)21-9-7-13(19)11-5-3-8-18-14(11)17/h1-6,8H,7,9H2
InChIKeyNYNIZWIUSNEYLO-UHFFFAOYSA-N
MW324.16 g/mol
LogP3.82
Rot. Bonds5

About [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate

[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate (PubChem CID 174992100) has the molecular formula C15H11Cl2NO3 and a molecular weight of 324.16 g/mol. Its IUPAC name is [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate
PubChem CID174992100
Molecular FormulaC15H11Cl2NO3
Molecular Weight324.16 g/mol
Exact Mass323.01
IUPAC Name[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate
SMILESO=C(OCCC(=O)c1cccnc1Cl)c1ccccc1Cl
InChIInChI=1S/C15H11Cl2NO3/c16-12-6-2-1-4-10(12)15(20)21-9-7-13(19)11-5-3-8-18-14(11)17/h1-6,8H,7,9H2
InChIKeyNYNIZWIUSNEYLO-UHFFFAOYSA-N
XLogP3.82
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate
CID 174989866
but-3-ynyl 2-chloropyridine-3-carboxylate
CID 176902893
butyl 2-chloropyridine-3-carboxylate
CID 11310412
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
4-oxopentyl 2-chlorobenzoate
CID 78846434
4-methylpentyl 2-chloropyridine-3-carboxylate
CID 63841332
[2-(2-chloroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515590
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
[2-(2-methoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867502
3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 18331345
1-(2-chlorophenyl)-3-phenoxypropan-1-one
CID 61029805
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate?
The IUPAC name of [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate (CID 174992100) is [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate.
What is the SMILES notation for [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate?
The canonical SMILES for [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate is O=C(OCCC(=O)c1cccnc1Cl)c1ccccc1Cl.
What is the InChIKey of [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate?
The InChIKey is NYNIZWIUSNEYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO3/c16-12-6-2-1-4-10(12)15(20)21-9-7-13(19)11-5-3-8-18-14(11)17/h1-6,8H,7,9H2.
What are the key properties of [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate?
[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate has a molecular weight of 324.16 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate is sourced from PubChem (CID 174992100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).