4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid

C11H10ClNO4 — CID 171877695

IUPAC4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1ccc(C(O)C(O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H10ClNO4/c12-8-3-6(5-13)1-2-7(8)11(17)9(14)4-10(15)16/h1-3,9,11,14,17H,4H2,(H,15,16)
InChIKeyNWHRDBYPJPWKSI-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.08
Rot. Bonds4

About 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid

4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877695) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877695
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1ccc(C(O)C(O)CC(=O)O)c(Cl)c1
InChIInChI=1S/C11H10ClNO4/c12-8-3-6(5-13)1-2-7(8)11(17)9(14)4-10(15)16/h1-3,9,11,14,17H,4H2,(H,15,16)
InChIKeyNWHRDBYPJPWKSI-UHFFFAOYSA-N
XLogP1.08
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830078
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877711
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237
4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
4-(2,5-dichloro-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877633
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
3-(2-chloro-4-cyanophenoxy)butanoic acid
CID 43536234
4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877376
4-(5-cyano-2-hydroxyphenyl)-3,4-dihydroxybutanamide
CID 171899303
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878097
ethyl 4-(4-cyano-2-fluorophenyl)-3,4-dihydroxybutanoate
CID 171897408

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid (CID 171877695) is 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid is N#Cc1ccc(C(O)C(O)CC(=O)O)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is NWHRDBYPJPWKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c12-8-3-6(5-13)1-2-7(8)11(17)9(14)4-10(15)16/h1-3,9,11,14,17H,4H2,(H,15,16).
What are the key properties of 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid?
4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 255.66 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).