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

C10H8ClNO4 — CID 170823995

IUPAC3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
SMILESN#Cc1ccc(C(O)C(O)C(=O)O)cc1Cl
InChIInChI=1S/C10H8ClNO4/c11-7-3-5(1-2-6(7)4-12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,(H,15,16)
InChIKeyWVCGBMKENJEGQA-UHFFFAOYSA-N
MW241.63 g/mol
LogP0.69
Rot. Bonds3

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

3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid (PubChem CID 170823995) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is 3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
PubChem CID170823995
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid
SMILESN#Cc1ccc(C(O)C(O)C(=O)O)cc1Cl
InChIInChI=1S/C10H8ClNO4/c11-7-3-5(1-2-6(7)4-12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,(H,15,16)
InChIKeyWVCGBMKENJEGQA-UHFFFAOYSA-N
XLogP0.69
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817886
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170823809
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824279
methyl 3-(4-chloro-3-cyanophenyl)-2,3-dihydroxypropanoate
CID 171864068
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170824004
3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824657

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid (CID 170823995) is 3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid is N#Cc1ccc(C(O)C(O)C(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid?
The InChIKey is WVCGBMKENJEGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4/c11-7-3-5(1-2-6(7)4-12)8(13)9(14)10(15)16/h1-3,8-9,13-14H,(H,15,16).
What are the key properties of 3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid?
3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid has a molecular weight of 241.63 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyanophenyl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170823995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).