ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate

C12H14N2O4 — CID 171871151

IUPACethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(C(O)C(O)C#N)c1
InChIInChI=1S/C12H14N2O4/c1-2-18-12(17)7-3-4-9(14)8(5-7)11(16)10(15)6-13/h3-5,10-11,15-16H,2,14H2,1H3
InChIKeyQOSRMVSYULYNFP-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.36
Rot. Bonds4

About ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate

ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate (PubChem CID 171871151) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
PubChem CID171871151
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate
SMILESCCOC(=O)c1ccc(N)c(C(O)C(O)C#N)c1
InChIInChI=1S/C12H14N2O4/c1-2-18-12(17)7-3-4-9(14)8(5-7)11(16)10(15)6-13/h3-5,10-11,15-16H,2,14H2,1H3
InChIKeyQOSRMVSYULYNFP-UHFFFAOYSA-N
XLogP0.36
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
ethyl 4-amino-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891138
ethyl 4-amino-3-(1-bromo-2-oxopropyl)benzoate
CID 134643197
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate
CID 171866464
3-[2-amino-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870881
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-[chloro(cyano)methyl]benzoate
CID 121221717
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
CID 171866516
ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
CID 107752951

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate?
The IUPAC name of ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate (CID 171871151) is ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate is CCOC(=O)c1ccc(N)c(C(O)C(O)C#N)c1.
What is the InChIKey of ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate?
The InChIKey is QOSRMVSYULYNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-18-12(17)7-3-4-9(14)8(5-7)11(16)10(15)6-13/h3-5,10-11,15-16H,2,14H2,1H3.
What are the key properties of ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate?
ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate has a molecular weight of 250.25 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(2-cyano-1,2-dihydroxyethyl)benzoate is sourced from PubChem (CID 171871151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).