4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile

C15H11N3O — CID 58664735

IUPAC4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile
SMILESCc1cc(O)cc(-c2cc(C#N)c(C#N)cc2N)c1
InChIInChI=1S/C15H11N3O/c1-9-2-10(4-13(19)3-9)14-5-11(7-16)12(8-17)6-15(14)18/h2-6,19H,18H2,1H3
InChIKeyJIXZTFQGFOTIOV-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.69
Rot. Bonds1

About 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile

4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile (PubChem CID 58664735) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile
PubChem CID58664735
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile
SMILESCc1cc(O)cc(-c2cc(C#N)c(C#N)cc2N)c1
InChIInChI=1S/C15H11N3O/c1-9-2-10(4-13(19)3-9)14-5-11(7-16)12(8-17)6-15(14)18/h2-6,19H,18H2,1H3
InChIKeyJIXZTFQGFOTIOV-UHFFFAOYSA-N
XLogP2.69
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile (CID 58664735) is 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile is Cc1cc(O)cc(-c2cc(C#N)c(C#N)cc2N)c1.
What is the InChIKey of 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile?
The InChIKey is JIXZTFQGFOTIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O/c1-9-2-10(4-13(19)3-9)14-5-11(7-16)12(8-17)6-15(14)18/h2-6,19H,18H2,1H3.
What are the key properties of 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile?
4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-hydroxy-5-methylphenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 58664735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).