ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate

C11H10N2O4 — CID 6933994

IUPACethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
SMILESCCOC(=O)[C@H](C#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-2-17-11(14)9(7-12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2H2,1H3/t9-/m1/s1
InChIKeyJUGQARWTQZEZRI-SECBINFHSA-N
MW234.21 g/mol
LogP1.77
Rot. Bonds4

About ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate

ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate (PubChem CID 6933994) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
PubChem CID6933994
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Nameethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
SMILESCCOC(=O)[C@H](C#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-2-17-11(14)9(7-12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2H2,1H3/t9-/m1/s1
InChIKeyJUGQARWTQZEZRI-SECBINFHSA-N
XLogP1.77
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 68517141
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
CID 129405938
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
sodium;ethyl 2-cyano-2-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetate;hydride
CID 173183011

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate (CID 6933994) is ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate is CCOC(=O)[C@H](C#N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate?
The InChIKey is JUGQARWTQZEZRI-SECBINFHSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-2-17-11(14)9(7-12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate?
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate has a molecular weight of 234.21 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate is sourced from PubChem (CID 6933994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).