3-ethoxy-4-hydroxy-2-nitrobenzonitrile

C9H8N2O4 — CID 2990368

IUPAC3-ethoxy-4-hydroxy-2-nitrobenzonitrile
SMILESCCOc1c(O)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c1-2-15-9-7(12)4-3-6(5-10)8(9)11(13)14/h3-4,12H,2H2,1H3
InChIKeyDAHBQHFSPKWBIA-UHFFFAOYSA-N
MW208.17 g/mol
LogP1.57
Rot. Bonds3

About 3-ethoxy-4-hydroxy-2-nitrobenzonitrile

3-ethoxy-4-hydroxy-2-nitrobenzonitrile (PubChem CID 2990368) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 3-ethoxy-4-hydroxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-hydroxy-2-nitrobenzonitrile
PubChem CID2990368
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name3-ethoxy-4-hydroxy-2-nitrobenzonitrile
SMILESCCOc1c(O)ccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O4/c1-2-15-9-7(12)4-3-6(5-10)8(9)11(13)14/h3-4,12H,2H2,1H3
InChIKeyDAHBQHFSPKWBIA-UHFFFAOYSA-N
XLogP1.57
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.57
H-Bond Donors ≤ 51
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 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
2-cyano-3-(3-ethoxy-4-hydroxy-2-nitrophenyl)-N,N-diethylprop-2-enamide
CID 69134344
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
3-methoxy-2-nitro-4-sulfanylbenzonitrile
CID 171028247
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
ethyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134652681
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-hydroxy-2-nitrobenzonitrile?
The IUPAC name of 3-ethoxy-4-hydroxy-2-nitrobenzonitrile (CID 2990368) is 3-ethoxy-4-hydroxy-2-nitrobenzonitrile.
What is the SMILES notation for 3-ethoxy-4-hydroxy-2-nitrobenzonitrile?
The canonical SMILES for 3-ethoxy-4-hydroxy-2-nitrobenzonitrile is CCOc1c(O)ccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-4-hydroxy-2-nitrobenzonitrile?
The InChIKey is DAHBQHFSPKWBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-2-15-9-7(12)4-3-6(5-10)8(9)11(13)14/h3-4,12H,2H2,1H3.
What are the key properties of 3-ethoxy-4-hydroxy-2-nitrobenzonitrile?
3-ethoxy-4-hydroxy-2-nitrobenzonitrile has a molecular weight of 208.17 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-hydroxy-2-nitrobenzonitrile is sourced from PubChem (CID 2990368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).