ethyl 3-cyano-6-hydroxy-2-nitrobenzoate

C10H8N2O5 — CID 134641583

IUPACethyl 3-cyano-6-hydroxy-2-nitrobenzoate
SMILESCCOC(=O)c1c(O)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-2-17-10(14)8-7(13)4-3-6(5-11)9(8)12(15)16/h3-4,13H,2H2,1H3
InChIKeyYOEFBWPPHBQLNO-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.35
Rot. Bonds3

About ethyl 3-cyano-6-hydroxy-2-nitrobenzoate

ethyl 3-cyano-6-hydroxy-2-nitrobenzoate (PubChem CID 134641583) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is ethyl 3-cyano-6-hydroxy-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-6-hydroxy-2-nitrobenzoate
PubChem CID134641583
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Nameethyl 3-cyano-6-hydroxy-2-nitrobenzoate
SMILESCCOC(=O)c1c(O)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5/c1-2-17-10(14)8-7(13)4-3-6(5-11)9(8)12(15)16/h3-4,13H,2H2,1H3
InChIKeyYOEFBWPPHBQLNO-UHFFFAOYSA-N
XLogP1.35
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.35
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 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
3-ethoxy-4-hydroxy-2-nitrobenzonitrile
CID 2990368
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
ethyl 2-(bromomethyl)-6-cyano-3-nitrobenzoate
CID 134650749
ethyl 3-cyano-2-(difluoromethyl)-6-nitrobenzoate
CID 134642286
ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134652681
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
ethyl 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-hydroxy-2-nitrobenzoate?
The IUPAC name of ethyl 3-cyano-6-hydroxy-2-nitrobenzoate (CID 134641583) is ethyl 3-cyano-6-hydroxy-2-nitrobenzoate.
What is the SMILES notation for ethyl 3-cyano-6-hydroxy-2-nitrobenzoate?
The canonical SMILES for ethyl 3-cyano-6-hydroxy-2-nitrobenzoate is CCOC(=O)c1c(O)ccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-cyano-6-hydroxy-2-nitrobenzoate?
The InChIKey is YOEFBWPPHBQLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-2-17-10(14)8-7(13)4-3-6(5-11)9(8)12(15)16/h3-4,13H,2H2,1H3.
What are the key properties of ethyl 3-cyano-6-hydroxy-2-nitrobenzoate?
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate has a molecular weight of 236.18 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-hydroxy-2-nitrobenzoate is sourced from PubChem (CID 134641583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).