methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate

C12H13NO5 — CID 171902116

IUPACmethyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CC#N)c(O)c1
InChIInChI=1S/C12H13NO5/c1-18-12(17)7-2-3-8(10(15)6-7)11(16)9(14)4-5-13/h2-3,6,9,11,14-16H,4H2,1H3
InChIKeyXYZBXYVUMSEGSY-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.49
Rot. Bonds4

About methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate

methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate (PubChem CID 171902116) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
PubChem CID171902116
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CC#N)c(O)c1
InChIInChI=1S/C12H13NO5/c1-18-12(17)7-2-3-8(10(15)6-7)11(16)9(14)4-5-13/h2-3,6,9,11,14-16H,4H2,1H3
InChIKeyXYZBXYVUMSEGSY-UHFFFAOYSA-N
XLogP0.49
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoic acid
CID 171901327
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
methyl 3-(dicyanomethyl)-4-hydroxybenzoate
CID 135044304
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate?
The IUPAC name of methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate (CID 171902116) is methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate?
The canonical SMILES for methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate is COC(=O)c1ccc(C(O)C(O)CC#N)c(O)c1.
What is the InChIKey of methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate?
The InChIKey is XYZBXYVUMSEGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-12(17)7-2-3-8(10(15)6-7)11(16)9(14)4-5-13/h2-3,6,9,11,14-16H,4H2,1H3.
What are the key properties of methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate?
methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate has a molecular weight of 251.24 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate is sourced from PubChem (CID 171902116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).