ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate

C11H12N2O3 — CID 2775029

IUPACethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(N)c(C)c1O
InChIInChI=1S/C11H12N2O3/c1-3-16-11(15)8-4-7(5-12)9(13)6(2)10(8)14/h4,14H,3,13H2,1-2H3
InChIKeyAREVECVPDJASFB-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.33
Rot. Bonds2

About ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate

ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate (PubChem CID 2775029) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
PubChem CID2775029
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Nameethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
SMILESCCOC(=O)c1cc(C#N)c(N)c(C)c1O
InChIInChI=1S/C11H12N2O3/c1-3-16-11(15)8-4-7(5-12)9(13)6(2)10(8)14/h4,14H,3,13H2,1-2H3
InChIKeyAREVECVPDJASFB-UHFFFAOYSA-N
XLogP1.33
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-cyano-2-hydroxy-3-methylbenzoate
CID 131505282
ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 4-cyano-2,3-dihydroxybenzoate
CID 131533373
ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate
CID 170001741
ethyl 2-(chloromethyl)-5-cyano-4-hydroxybenzoate
CID 131458690
ethyl 5-cyano-4-formyl-2-hydroxybenzoate
CID 134644614
ethyl 4-cyano-3-hydroxy-2-iodobenzoate
CID 131475258
ethyl 2-(aminomethyl)-5-cyano-4-ethylbenzoate
CID 134650246
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
ethyl 4-cyano-3-fluoro-2-methylbenzoate
CID 134633399

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate?
The IUPAC name of ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate (CID 2775029) is ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate.
What is the SMILES notation for ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate?
The canonical SMILES for ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate is CCOC(=O)c1cc(C#N)c(N)c(C)c1O.
What is the InChIKey of ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate?
The InChIKey is AREVECVPDJASFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-3-16-11(15)8-4-7(5-12)9(13)6(2)10(8)14/h4,14H,3,13H2,1-2H3.
What are the key properties of ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate?
ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate has a molecular weight of 220.23 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 2775029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).