ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate

C15H10ClNO4 — CID 915183

IUPACethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
SMILESCCOC(=O)[C@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H10ClNO4/c1-2-21-15(20)10(7-17)11-12(16)14(19)9-6-4-3-5-8(9)13(11)18/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyMQFPUDFVKBOKAR-SNVBAGLBSA-N
MW303.70 g/mol
LogP2.26
Rot. Bonds3

About ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate

ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate (PubChem CID 915183) has the molecular formula C15H10ClNO4 and a molecular weight of 303.70 g/mol. Its IUPAC name is ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
PubChem CID915183
Molecular FormulaC15H10ClNO4
Molecular Weight303.70 g/mol
Exact Mass303.03
IUPAC Nameethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
SMILESCCOC(=O)[C@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H10ClNO4/c1-2-21-15(20)10(7-17)11-12(16)14(19)9-6-4-3-5-8(9)13(11)18/h3-6,10H,2H2,1H3/t10-/m1/s1
InChIKeyMQFPUDFVKBOKAR-SNVBAGLBSA-N
XLogP2.26
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate
CID 617085
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
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ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
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ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
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ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
CID 1380820
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate?
The IUPAC name of ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate (CID 915183) is ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate.
What is the SMILES notation for ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate?
The canonical SMILES for ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate is CCOC(=O)[C@H](C#N)C1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate?
The InChIKey is MQFPUDFVKBOKAR-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H10ClNO4/c1-2-21-15(20)10(7-17)11-12(16)14(19)9-6-4-3-5-8(9)13(11)18/h3-6,10H,2H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate?
ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate has a molecular weight of 303.70 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate is sourced from PubChem (CID 915183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).