2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid

C10H9NO4 — CID 117295414

IUPAC2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
SMILESCOc1cc(CC(=O)O)cc(C#N)c1O
InChIInChI=1S/C10H9NO4/c1-15-8-3-6(4-9(12)13)2-7(5-11)10(8)14/h2-3,14H,4H2,1H3,(H,12,13)
InChIKeyOPCUIQJHMZTKRD-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.90
Rot. Bonds3

About 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid

2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid (PubChem CID 117295414) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
PubChem CID117295414
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
SMILESCOc1cc(CC(=O)O)cc(C#N)c1O
InChIInChI=1S/C10H9NO4/c1-15-8-3-6(4-9(12)13)2-7(5-11)10(8)14/h2-3,14H,4H2,1H3,(H,12,13)
InChIKeyOPCUIQJHMZTKRD-UHFFFAOYSA-N
XLogP0.90
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
CID 117277708
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
2-(3-hydroxy-5-methoxy-4-nitrophenyl)acetic acid
CID 18188085
ethyl 3-cyano-4-hydroxy-5-methoxybenzoate
CID 134644106
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
CID 117344384
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
2-(3-cyano-5-ethyl-2-methoxyphenyl)acetic acid
CID 135742992

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid?
The IUPAC name of 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid (CID 117295414) is 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid is COc1cc(CC(=O)O)cc(C#N)c1O.
What is the InChIKey of 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid?
The InChIKey is OPCUIQJHMZTKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-8-3-6(4-9(12)13)2-7(5-11)10(8)14/h2-3,14H,4H2,1H3,(H,12,13).
What are the key properties of 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid?
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid has a molecular weight of 207.18 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid is sourced from PubChem (CID 117295414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).