4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid

C11H11NO5 — CID 171877807

IUPAC4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1ccc(C(O)C(O)CC(=O)O)cc1O
InChIInChI=1S/C11H11NO5/c12-5-7-2-1-6(3-8(7)13)11(17)9(14)4-10(15)16/h1-3,9,11,13-14,17H,4H2,(H,15,16)
InChIKeyQDLBKGHKEVVMKV-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.13
Rot. Bonds4

About 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid

4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877807) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877807
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1ccc(C(O)C(O)CC(=O)O)cc1O
InChIInChI=1S/C11H11NO5/c12-5-7-2-1-6(3-8(7)13)11(17)9(14)4-10(15)16/h1-3,9,11,13-14,17H,4H2,(H,15,16)
InChIKeyQDLBKGHKEVVMKV-UHFFFAOYSA-N
XLogP0.13
TPSA121.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
4-(5-cyano-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxybutanoic acid
CID 171877672
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492
4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878096
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878585
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878097
4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid (CID 171877807) is 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid is N#Cc1ccc(C(O)C(O)CC(=O)O)cc1O.
What is the InChIKey of 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is QDLBKGHKEVVMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c12-5-7-2-1-6(3-8(7)13)11(17)9(14)4-10(15)16/h1-3,9,11,13-14,17H,4H2,(H,15,16).
What are the key properties of 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid?
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).