5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid

C16H10N2O5 — CID 72548513

IUPAC5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid
SMILESN#Cc1cc(O)c(O)c(C#N)c1Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H10N2O5/c17-6-9-5-14(20)15(21)12(7-18)10(9)3-8-1-2-13(19)11(4-8)16(22)23/h1-2,4-5,19-21H,3H2,(H,22,23)
InChIKeyKJDGITYGUGHUQW-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.84
Rot. Bonds3

About 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid

5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid (PubChem CID 72548513) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid
PubChem CID72548513
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid
SMILESN#Cc1cc(O)c(O)c(C#N)c1Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H10N2O5/c17-6-9-5-14(20)15(21)12(7-18)10(9)3-8-1-2-13(19)11(4-8)16(22)23/h1-2,4-5,19-21H,3H2,(H,22,23)
InChIKeyKJDGITYGUGHUQW-UHFFFAOYSA-N
XLogP1.84
TPSA145.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72550789
4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid
CID 118275178
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810
2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid
CID 72548036
2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid
CID 90015431
4,5-dihydroxy-2-(naphthalen-1-ylmethyl)benzene-1,3-dicarbonitrile
CID 90031847
4,5-dihydroxy-2-prop-2-enylbenzene-1,3-dicarbonitrile
CID 90016422
4,5-dihydroxy-2-(3-hydroxypropyl)benzene-1,3-dicarbonitrile
CID 90015356
5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
CID 57308275
2-hydroxy-5-[[4-[[2,4,6-trimethyl-3-[[4-[(2,4,6-trimethylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]benzoic acid
CID 101328688
2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid (CID 72548513) is 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid is N#Cc1cc(O)c(O)c(C#N)c1Cc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid?
The InChIKey is KJDGITYGUGHUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c17-6-9-5-14(20)15(21)12(7-18)10(9)3-8-1-2-13(19)11(4-8)16(22)23/h1-2,4-5,19-21H,3H2,(H,22,23).
What are the key properties of 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid?
5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid has a molecular weight of 310.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 72548513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).