3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile

C11H12N2O3 — CID 171870719

IUPAC3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc(C(=O)CN)cc1
InChIInChI=1S/C11H12N2O3/c12-5-9(14)7-1-3-8(4-2-7)11(16)10(15)6-13/h1-4,10-11,15-16H,5,12H2
InChIKeyFPMBJNFUCFTYBJ-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.25
Rot. Bonds4

About 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile

3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile (PubChem CID 171870719) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
PubChem CID171870719
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc(C(=O)CN)cc1
InChIInChI=1S/C11H12N2O3/c12-5-9(14)7-1-3-8(4-2-7)11(16)10(15)6-13/h1-4,10-11,15-16H,5,12H2
InChIKeyFPMBJNFUCFTYBJ-UHFFFAOYSA-N
XLogP-0.25
TPSA107.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901455
methyl 4-[4-(2-cyano-1,2-dihydroxyethyl)phenyl]-4-oxobutanoate
CID 171871232
2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746
4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870245
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164
3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870282
2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile
CID 171870065
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
3-(4-hydrazinylphenyl)-2,3-dihydroxypropanenitrile
CID 171869910
3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824657
3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide
CID 171868481
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile (CID 171870719) is 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1ccc(C(=O)CN)cc1.
What is the InChIKey of 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile?
The InChIKey is FPMBJNFUCFTYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-5-9(14)7-1-3-8(4-2-7)11(16)10(15)6-13/h1-4,10-11,15-16H,5,12H2.
What are the key properties of 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile?
3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile has a molecular weight of 220.23 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).