2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid

C11H11FN2O4 — CID 171901628

IUPAC2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid
SMILESN#CCC(O)C(O)c1cc(F)cc(C(=O)O)c1N
InChIInChI=1S/C11H11FN2O4/c12-5-3-6(10(16)8(15)1-2-13)9(14)7(4-5)11(17)18/h3-4,8,10,15-16H,1,14H2,(H,17,18)
InChIKeySZXZEWBINRDCPR-UHFFFAOYSA-N
MW254.22 g/mol
LogP0.41
Rot. Bonds4

About 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid

2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid (PubChem CID 171901628) has the molecular formula C11H11FN2O4 and a molecular weight of 254.22 g/mol. Its IUPAC name is 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid
PubChem CID171901628
Molecular FormulaC11H11FN2O4
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid
SMILESN#CCC(O)C(O)c1cc(F)cc(C(=O)O)c1N
InChIInChI=1S/C11H11FN2O4/c12-5-3-6(10(16)8(15)1-2-13)9(14)7(4-5)11(17)18/h3-4,8,10,15-16H,1,14H2,(H,17,18)
InChIKeySZXZEWBINRDCPR-UHFFFAOYSA-N
XLogP0.41
TPSA127.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 171901640
2-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901339
6-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901343
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579
4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901410
4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
CID 171901327
4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901601
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
1-(2,3-diamino-5-fluorophenyl)propane-1,2,3-triol
CID 170817825
2-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzoic acid
CID 171881539
2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171880139

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid?
The IUPAC name of 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid (CID 171901628) is 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid is N#CCC(O)C(O)c1cc(F)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid?
The InChIKey is SZXZEWBINRDCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4/c12-5-3-6(10(16)8(15)1-2-13)9(14)7(4-5)11(17)18/h3-4,8,10,15-16H,1,14H2,(H,17,18).
What are the key properties of 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid?
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid has a molecular weight of 254.22 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid is sourced from PubChem (CID 171901628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).