2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile

C15H10N2O2 — CID 72550789

IUPAC2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1Cc1ccccc1
InChIInChI=1S/C15H10N2O2/c16-8-11-7-14(18)15(19)13(9-17)12(11)6-10-4-2-1-3-5-10/h1-5,7,18-19H,6H2
InChIKeyNCWPQCRHFDKGJC-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.43
Rot. Bonds2

About 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile

2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile (PubChem CID 72550789) has the molecular formula C15H10N2O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
PubChem CID72550789
Molecular FormulaC15H10N2O2
Molecular Weight250.26 g/mol
Exact Mass250.07
IUPAC Name2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(O)c(O)c(C#N)c1Cc1ccccc1
InChIInChI=1S/C15H10N2O2/c16-8-11-7-14(18)15(19)13(9-17)12(11)6-10-4-2-1-3-5-10/h1-5,7,18-19H,6H2
InChIKeyNCWPQCRHFDKGJC-UHFFFAOYSA-N
XLogP2.43
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-[(2,6-dicyano-3,4-dihydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 72548513
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
4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid
CID 118275178
2-amino-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 90015414
2-(2,6-dicyano-3,4-dihydroxyphenyl)benzoic acid
CID 72548036
2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid
CID 90015431
2-hydroxynaphthalene-1,4-dicarbonitrile
CID 70018518
4,5-dihydroxy-2-(4-phenoxyphenyl)sulfanylbenzene-1,3-dicarbonitrile
CID 90015249
2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
CID 90015787
4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile
CID 72547802

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The IUPAC name of 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile (CID 72550789) is 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile is N#Cc1cc(O)c(O)c(C#N)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile?
The InChIKey is NCWPQCRHFDKGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2/c16-8-11-7-14(18)15(19)13(9-17)12(11)6-10-4-2-1-3-5-10/h1-5,7,18-19H,6H2.
What are the key properties of 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile?
2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile has a molecular weight of 250.26 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 72550789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).