ethyl 3-cyano-2,4-dihydroxybenzoate

C10H9NO4 — CID 131533377

IUPACethyl 3-cyano-2,4-dihydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(C#N)c1O
InChIInChI=1S/C10H9NO4/c1-2-15-10(14)6-3-4-8(12)7(5-11)9(6)13/h3-4,12-13H,2H2,1H3
InChIKeyVMALJRONPFWWAP-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.15
Rot. Bonds2

About ethyl 3-cyano-2,4-dihydroxybenzoate

ethyl 3-cyano-2,4-dihydroxybenzoate (PubChem CID 131533377) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is ethyl 3-cyano-2,4-dihydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2,4-dihydroxybenzoate
PubChem CID131533377
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Nameethyl 3-cyano-2,4-dihydroxybenzoate
SMILESCCOC(=O)c1ccc(O)c(C#N)c1O
InChIInChI=1S/C10H9NO4/c1-2-15-10(14)6-3-4-8(12)7(5-11)9(6)13/h3-4,12-13H,2H2,1H3
InChIKeyVMALJRONPFWWAP-UHFFFAOYSA-N
XLogP1.15
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-cyano-2-fluoro-4-hydroxybenzoate
CID 131612782
ethyl 3-(chloromethyl)-2-cyano-4-hydroxybenzoate
CID 131459558
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 3-cyano-4-(difluoromethoxy)-2-hydroxybenzoate
CID 134651506
ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 4-chloro-3-cyano-2-methylbenzoate
CID 134651030
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603
ethyl 3-cyano-2-fluoro-4-iodobenzoate
CID 131532626
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 2-cyano-4-sulfanyl-3-(trifluoromethyl)benzoate
CID 134643325
ethyl 2-cyano-3-fluoro-4-sulfanylbenzoate
CID 134641661
ethyl 3-(bromomethyl)-2-cyano-6-hydroxybenzoate
CID 131459529

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2,4-dihydroxybenzoate?
The IUPAC name of ethyl 3-cyano-2,4-dihydroxybenzoate (CID 131533377) is ethyl 3-cyano-2,4-dihydroxybenzoate.
What is the SMILES notation for ethyl 3-cyano-2,4-dihydroxybenzoate?
The canonical SMILES for ethyl 3-cyano-2,4-dihydroxybenzoate is CCOC(=O)c1ccc(O)c(C#N)c1O.
What is the InChIKey of ethyl 3-cyano-2,4-dihydroxybenzoate?
The InChIKey is VMALJRONPFWWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-2-15-10(14)6-3-4-8(12)7(5-11)9(6)13/h3-4,12-13H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2,4-dihydroxybenzoate?
ethyl 3-cyano-2,4-dihydroxybenzoate has a molecular weight of 207.18 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2,4-dihydroxybenzoate is sourced from PubChem (CID 131533377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).