ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate

C16H28ClNO3 — CID 142186880

IUPACethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
SMILESCC.CC.CC.CCOC(=O)CC(=O)c1cccnc1Cl
InChIInChI=1S/C10H10ClNO3.3C2H6/c1-2-15-9(14)6-8(13)7-4-3-5-12-10(7)11;3*1-2/h3-5H,2,6H2,1H3;3*1-2H3
InChIKeyDZEACOBAGSTUCO-UHFFFAOYSA-N
MW317.86 g/mol
LogP4.95
Rot. Bonds4

About ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate

ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate (PubChem CID 142186880) has the molecular formula C16H28ClNO3 and a molecular weight of 317.86 g/mol. Its IUPAC name is ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
PubChem CID142186880
Molecular FormulaC16H28ClNO3
Molecular Weight317.86 g/mol
Exact Mass317.18
IUPAC Nameethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
SMILESCC.CC.CC.CCOC(=O)CC(=O)c1cccnc1Cl
InChIInChI=1S/C10H10ClNO3.3C2H6/c1-2-15-9(14)6-8(13)7-4-3-5-12-10(7)11;3*1-2/h3-5H,2,6H2,1H3;3*1-2H3
InChIKeyDZEACOBAGSTUCO-UHFFFAOYSA-N
XLogP4.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.86
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 18331345
ethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)propanoate
CID 171218538
ethyl 3-[(2-chloro-3-pyridinyl)amino]propanoate
CID 82316667
2-chloropyridine-3-carbonyl chloride;ethane
CID 91362446
2-chloro-N-ethylpyridine-3-carboxamide
CID 9182570
ethyl 3-oxo-3-(2-prop-1-en-2-ylphenyl)propanoate
CID 11333726
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617
butyl 2-chloropyridine-3-carboxylate
CID 11310412
ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 10924037
ethyl 2-[2,6-dichloro-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3925108
2-chloro-N-propylpyridine-3-carboxamide
CID 4286757
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate (CID 142186880) is ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate is CC.CC.CC.CCOC(=O)CC(=O)c1cccnc1Cl.
What is the InChIKey of ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate?
The InChIKey is DZEACOBAGSTUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3.3C2H6/c1-2-15-9(14)6-8(13)7-4-3-5-12-10(7)11;3*1-2/h3-5H,2,6H2,1H3;3*1-2H3.
What are the key properties of ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate?
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate has a molecular weight of 317.86 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 142186880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).