3-ethoxy-2-fluoro-5-hydroxybenzonitrile

C9H8FNO2 — CID 18444762

IUPAC3-ethoxy-2-fluoro-5-hydroxybenzonitrile
SMILESCCOc1cc(O)cc(C#N)c1F
InChIInChI=1S/C9H8FNO2/c1-2-13-8-4-7(12)3-6(5-11)9(8)10/h3-4,12H,2H2,1H3
InChIKeyKDPPRKAOQAXBBU-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.80
Rot. Bonds2

About 3-ethoxy-2-fluoro-5-hydroxybenzonitrile

3-ethoxy-2-fluoro-5-hydroxybenzonitrile (PubChem CID 18444762) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 3-ethoxy-2-fluoro-5-hydroxybenzonitrile.

Molecular Properties

Compound Name3-ethoxy-2-fluoro-5-hydroxybenzonitrile
PubChem CID18444762
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name3-ethoxy-2-fluoro-5-hydroxybenzonitrile
SMILESCCOc1cc(O)cc(C#N)c1F
InChIInChI=1S/C9H8FNO2/c1-2-13-8-4-7(12)3-6(5-11)9(8)10/h3-4,12H,2H2,1H3
InChIKeyKDPPRKAOQAXBBU-UHFFFAOYSA-N
XLogP1.80
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-diethoxy-2-fluorobenzonitrile
CID 23093717
3,4,5-triethoxyphenol
CID 19754898
3-acetyl-5-ethoxy-2-fluorobenzonitrile
CID 131536022
5-ethoxy-2-hydroxybenzene-1,3-dicarbonitrile
CID 165349723
6-bromo-4-ethoxy-2,3-difluorophenol
CID 84707726
5-ethoxy-4-methylbenzene-1,3-diol
CID 130032613
4-ethoxy-2-fluoro-6-hydroxybenzonitrile
CID 131422202
ethyl 3-cyano-5-(difluoromethoxy)-4-fluorobenzoate
CID 134651458
4-ethoxy-3-ethynylphenol
CID 87439266
6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-ethoxy-3-fluoro-1-benzothiophen-6-ol
CID 130870634

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-fluoro-5-hydroxybenzonitrile?
The IUPAC name of 3-ethoxy-2-fluoro-5-hydroxybenzonitrile (CID 18444762) is 3-ethoxy-2-fluoro-5-hydroxybenzonitrile.
What is the SMILES notation for 3-ethoxy-2-fluoro-5-hydroxybenzonitrile?
The canonical SMILES for 3-ethoxy-2-fluoro-5-hydroxybenzonitrile is CCOc1cc(O)cc(C#N)c1F.
What is the InChIKey of 3-ethoxy-2-fluoro-5-hydroxybenzonitrile?
The InChIKey is KDPPRKAOQAXBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-2-13-8-4-7(12)3-6(5-11)9(8)10/h3-4,12H,2H2,1H3.
What are the key properties of 3-ethoxy-2-fluoro-5-hydroxybenzonitrile?
3-ethoxy-2-fluoro-5-hydroxybenzonitrile has a molecular weight of 181.17 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-fluoro-5-hydroxybenzonitrile is sourced from PubChem (CID 18444762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).