2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid

C16H10N2O4 — CID 90015431

IUPAC2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H10N2O4/c17-7-11-6-13(19)16(22)12(8-18)15(11)10-3-1-9(2-4-10)5-14(20)21/h1-4,6,19,22H,5H2,(H,20,21)
InChIKeyQZUIYZVEMXOUTC-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.14
Rot. Bonds3

About 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid

2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid (PubChem CID 90015431) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid
PubChem CID90015431
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid
SMILESN#Cc1cc(O)c(O)c(C#N)c1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H10N2O4/c17-7-11-6-13(19)16(22)12(8-18)15(11)10-3-1-9(2-4-10)5-14(20)21/h1-4,6,19,22H,5H2,(H,20,21)
InChIKeyQZUIYZVEMXOUTC-UHFFFAOYSA-N
XLogP2.14
TPSA125.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile
CID 72547802
4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile
CID 90015593
4,5-dihydroxy-2-(6-hydroxynaphthalen-2-yl)benzene-1,3-dicarbonitrile
CID 72551011
4,5-dihydroxy-2-[4-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile
CID 72548275
2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid
CID 72548036
2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72547797
5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 72548513
2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 105345008
2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72550789
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
2-[4-(3,5-dichlorophenyl)phenyl]acetic acid
CID 2758083
2-(3-cyano-4-ethyl-2-hydroxyphenyl)acetic acid
CID 131527125

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid (CID 90015431) is 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid is N#Cc1cc(O)c(O)c(C#N)c1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid?
The InChIKey is QZUIYZVEMXOUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c17-7-11-6-13(19)16(22)12(8-18)15(11)10-3-1-9(2-4-10)5-14(20)21/h1-4,6,19,22H,5H2,(H,20,21).
What are the key properties of 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid?
2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid has a molecular weight of 294.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid is sourced from PubChem (CID 90015431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).