2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid

C11H11NO4 — CID 117315216

IUPAC2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C#N)cc(C(C)C(=O)O)c1O
InChIInChI=1S/C11H11NO4/c1-6(11(14)15)8-3-7(5-12)4-9(16-2)10(8)13/h3-4,6,13H,1-2H3,(H,14,15)
InChIKeyQVOLQCPXOKSCTR-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.46
Rot. Bonds3

About 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid

2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid (PubChem CID 117315216) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID117315216
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C#N)cc(C(C)C(=O)O)c1O
InChIInChI=1S/C11H11NO4/c1-6(11(14)15)8-3-7(5-12)4-9(16-2)10(8)13/h3-4,6,13H,1-2H3,(H,14,15)
InChIKeyQVOLQCPXOKSCTR-UHFFFAOYSA-N
XLogP1.46
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
2-(5-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117305116
3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117406906
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
4-cyano-2-(difluoromethyl)-6-methoxybenzoic acid
CID 118827832
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171892691
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171299088
3-(1-hydroxypropan-2-yl)-4,5-dimethoxybenzonitrile
CID 117315562

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid (CID 117315216) is 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid is COc1cc(C#N)cc(C(C)C(=O)O)c1O.
What is the InChIKey of 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid?
The InChIKey is QVOLQCPXOKSCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6(11(14)15)8-3-7(5-12)4-9(16-2)10(8)13/h3-4,6,13H,1-2H3,(H,14,15).
What are the key properties of 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid?
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117315216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).