4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid

C11H12N2O4 — CID 171877657

IUPAC4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1ccc(N)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H12N2O4/c12-5-6-1-2-7(13)3-8(6)11(17)9(14)4-10(15)16/h1-3,9,11,14,17H,4,13H2,(H,15,16)
InChIKeyYEPKXGXJLCFBHL-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.01
Rot. Bonds4

About 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid

4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877657) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877657
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1ccc(N)cc1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H12N2O4/c12-5-6-1-2-7(13)3-8(6)11(17)9(14)4-10(15)16/h1-3,9,11,14,17H,4,13H2,(H,15,16)
InChIKeyYEPKXGXJLCFBHL-UHFFFAOYSA-N
XLogP0.01
TPSA127.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.01
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

4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878585
4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878097
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877807
4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877695
ethyl 4-(2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897124
4-(2-amino-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877449
4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877376
4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutanoic acid
CID 171877672
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanamide
CID 171899210
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid (CID 171877657) is 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid is N#Cc1ccc(N)cc1C(O)C(O)CC(=O)O.
What is the InChIKey of 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is YEPKXGXJLCFBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c12-5-6-1-2-7(13)3-8(6)11(17)9(14)4-10(15)16/h1-3,9,11,14,17H,4,13H2,(H,15,16).
What are the key properties of 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid?
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).