ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate

C11H9ClN2O4 — CID 129405938

IUPACethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
SMILESCCOC(=O)[C@H](C#N)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O4/c1-2-18-11(15)7(6-13)10-8(12)4-3-5-9(10)14(16)17/h3-5,7H,2H2,1H3/t7-/m1/s1
InChIKeyCABACONWYPDAEK-SSDOTTSWSA-N
MW268.66 g/mol
LogP2.42
Rot. Bonds4

About ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate

ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate (PubChem CID 129405938) has the molecular formula C11H9ClN2O4 and a molecular weight of 268.66 g/mol. Its IUPAC name is ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
PubChem CID129405938
Molecular FormulaC11H9ClN2O4
Molecular Weight268.66 g/mol
Exact Mass268.03
IUPAC Nameethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate
SMILESCCOC(=O)[C@H](C#N)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN2O4/c1-2-18-11(15)7(6-13)10-8(12)4-3-5-9(10)14(16)17/h3-5,7H,2H2,1H3/t7-/m1/s1
InChIKeyCABACONWYPDAEK-SSDOTTSWSA-N
XLogP2.42
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 52.42
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 (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl 4-(2-chloro-6-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358893
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870679
ethyl (2S)-2-cyano-2-(2,6-dimethyl-4-nitro-1-oxidopyridin-1-ium-3-yl)acetate
CID 124793739
ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
CID 134821921
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 2-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyanoacetate
CID 104571369
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate?
The IUPAC name of ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate (CID 129405938) is ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate.
What is the SMILES notation for ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate?
The canonical SMILES for ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate is CCOC(=O)[C@H](C#N)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate?
The InChIKey is CABACONWYPDAEK-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H9ClN2O4/c1-2-18-11(15)7(6-13)10-8(12)4-3-5-9(10)14(16)17/h3-5,7H,2H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate?
ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate has a molecular weight of 268.66 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-chloro-6-nitrophenyl)-2-cyanoacetate is sourced from PubChem (CID 129405938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).