ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate

C11H10N2O5 — CID 134655507

IUPACethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O5/c1-2-18-11(15)4-7-3-8(6-12)10(14)5-9(7)13(16)17/h3,5,14H,2,4H2,1H3
InChIKeyVVCCZQRMLWKQMH-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.28
Rot. Bonds4

About ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate

ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate (PubChem CID 134655507) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
PubChem CID134655507
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Nameethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(C#N)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O5/c1-2-18-11(15)4-7-3-8(6-12)10(14)5-9(7)13(16)17/h3,5,14H,2,4H2,1H3
InChIKeyVVCCZQRMLWKQMH-UHFFFAOYSA-N
XLogP1.28
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134655699
ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
CID 134654300
ethyl 2-[2-(chloromethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134653831
ethyl 2-[2-(bromomethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134652854
ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-[2-cyano-4-(difluoromethyl)-5-nitrophenyl]acetate
CID 134653703
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 2-(5-cyano-2-formyl-3-nitrophenyl)acetate
CID 134654295
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-(3-cyano-2-ethyl-5-nitrophenyl)acetate
CID 134614711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate (CID 134655507) is ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate is CCOC(=O)Cc1cc(C#N)c(O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate?
The InChIKey is VVCCZQRMLWKQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c1-2-18-11(15)4-7-3-8(6-12)10(14)5-9(7)13(16)17/h3,5,14H,2,4H2,1H3.
What are the key properties of ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate?
ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate has a molecular weight of 250.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-4-hydroxy-2-nitrophenyl)acetate is sourced from PubChem (CID 134655507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).