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

C11H10ClNO4 — CID 171877711

IUPAC4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1cc(Cl)ccc1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H10ClNO4/c12-7-1-2-8(6(3-7)5-13)11(17)9(14)4-10(15)16/h1-3,9,11,14,17H,4H2,(H,15,16)
InChIKeyNZXHZPKZFURFRH-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.08
Rot. Bonds4

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

4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877711) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877711
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
SMILESN#Cc1cc(Cl)ccc1C(O)C(O)CC(=O)O
InChIInChI=1S/C11H10ClNO4/c12-7-1-2-8(6(3-7)5-13)11(17)9(14)4-10(15)16/h1-3,9,11,14,17H,4H2,(H,15,16)
InChIKeyNZXHZPKZFURFRH-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

4-(5-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877710
4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanamide
CID 171899210
ethyl 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoate
CID 171897418
4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878097
4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877376
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877695
4-(5-amino-2-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877657
4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878585
4-(4-cyano-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877807
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
4-(2,5-dichloro-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877633

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid (CID 171877711) is 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid is N#Cc1cc(Cl)ccc1C(O)C(O)CC(=O)O.
What is the InChIKey of 4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is NZXHZPKZFURFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4/c12-7-1-2-8(6(3-7)5-13)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-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid?
4-(4-chloro-2-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-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).