4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid

C11H11NO5 — CID 171901327

IUPAC4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
SMILESN#CCC(O)C(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H11NO5/c12-4-3-8(13)10(15)7-2-1-6(11(16)17)5-9(7)14/h1-2,5,8,10,13-15H,3H2,(H,16,17)
InChIKeyFKISCKSMNHMOBC-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.40
Rot. Bonds4

About 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid

4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid (PubChem CID 171901327) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
PubChem CID171901327
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
SMILESN#CCC(O)C(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C11H11NO5/c12-4-3-8(13)10(15)7-2-1-6(11(16)17)5-9(7)14/h1-2,5,8,10,13-15H,3H2,(H,16,17)
InChIKeyFKISCKSMNHMOBC-UHFFFAOYSA-N
XLogP0.40
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 ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
CID 171902116
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
6-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901343
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-hydroxybenzoic acid
CID 171866460
4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202
6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 171901389
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901054
4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid (CID 171901327) is 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid is N#CCC(O)C(O)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid?
The InChIKey is FKISCKSMNHMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c12-4-3-8(13)10(15)7-2-1-6(11(16)17)5-9(7)14/h1-2,5,8,10,13-15H,3H2,(H,16,17).
What are the key properties of 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid?
4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid has a molecular weight of 237.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid is sourced from PubChem (CID 171901327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).