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

C12H13NO5 — CID 171901579

IUPAC2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(C(O)C(O)CC#N)c1
InChIInChI=1S/C12H13NO5/c1-18-7-2-3-8(12(16)17)9(6-7)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4H2,1H3,(H,16,17)
InChIKeySREJGFJQCOUPRA-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.70
Rot. Bonds5

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

2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid (PubChem CID 171901579) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
PubChem CID171901579
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(C(O)C(O)CC#N)c1
InChIInChI=1S/C12H13NO5/c1-18-7-2-3-8(12(16)17)9(6-7)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4H2,1H3,(H,16,17)
InChIKeySREJGFJQCOUPRA-UHFFFAOYSA-N
XLogP0.70
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-4-methoxybenzoic acid
CID 171864667
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
5-methoxy-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872914
2-(4-amino-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171881871
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 171901640
4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877550
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171901628

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid?
The IUPAC name of 2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid (CID 171901579) is 2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid?
The canonical SMILES for 2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(C(O)C(O)CC#N)c1.
What is the InChIKey of 2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid?
The InChIKey is SREJGFJQCOUPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-7-2-3-8(12(16)17)9(6-7)11(15)10(14)4-5-13/h2-3,6,10-11,14-15H,4H2,1H3,(H,16,17).
What are the key properties of 2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid?
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid is sourced from PubChem (CID 171901579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).