ethyl 2-chloro-2-cyano-5-oxohexanoate

C9H12ClNO3 — CID 24976746

IUPACethyl 2-chloro-2-cyano-5-oxohexanoate
SMILESCCOC(=O)C(Cl)(C#N)CCC(C)=O
InChIInChI=1S/C9H12ClNO3/c1-3-14-8(13)9(10,6-11)5-4-7(2)12/h3-5H2,1-2H3
InChIKeyBKPWADAGZIVIQO-UHFFFAOYSA-N
MW217.65 g/mol
LogP1.42
Rot. Bonds5

About ethyl 2-chloro-2-cyano-5-oxohexanoate

ethyl 2-chloro-2-cyano-5-oxohexanoate (PubChem CID 24976746) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is ethyl 2-chloro-2-cyano-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-chloro-2-cyano-5-oxohexanoate
PubChem CID24976746
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Nameethyl 2-chloro-2-cyano-5-oxohexanoate
SMILESCCOC(=O)C(Cl)(C#N)CCC(C)=O
InChIInChI=1S/C9H12ClNO3/c1-3-14-8(13)9(10,6-11)5-4-7(2)12/h3-5H2,1-2H3
InChIKeyBKPWADAGZIVIQO-UHFFFAOYSA-N
XLogP1.42
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 102154827
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
ethyl 2-acetyl-2-tert-butylperoxy-5-oxohexanoate
CID 46894774
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
CID 87552469
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401
diethyl 2-chloro-2-(2-chloroethyl)propanedioate
CID 12521129
λ2-stannane;5,5,5-trichloropentan-2-one
CID 171039325
diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 10837297
diethyl (2S,3R)-2-cyano-3-hydroxy-2-methylbutanedioate
CID 101049290
ethyl 2-chloro-2-hydroxybut-3-enoate
CID 139833562
ethyl 2,2-dichlorohexanoate
CID 24975968

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-cyano-5-oxohexanoate?
The IUPAC name of ethyl 2-chloro-2-cyano-5-oxohexanoate (CID 24976746) is ethyl 2-chloro-2-cyano-5-oxohexanoate.
What is the SMILES notation for ethyl 2-chloro-2-cyano-5-oxohexanoate?
The canonical SMILES for ethyl 2-chloro-2-cyano-5-oxohexanoate is CCOC(=O)C(Cl)(C#N)CCC(C)=O.
What is the InChIKey of ethyl 2-chloro-2-cyano-5-oxohexanoate?
The InChIKey is BKPWADAGZIVIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-3-14-8(13)9(10,6-11)5-4-7(2)12/h3-5H2,1-2H3.
What are the key properties of ethyl 2-chloro-2-cyano-5-oxohexanoate?
ethyl 2-chloro-2-cyano-5-oxohexanoate has a molecular weight of 217.65 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-cyano-5-oxohexanoate is sourced from PubChem (CID 24976746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).