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

C14H9N3O — CID 89354403

IUPAC4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N)c(-c2cccc(O)c2)cc1C#N
InChIInChI=1S/C14H9N3O/c15-7-10-5-13(14(17)6-11(10)8-16)9-2-1-3-12(18)4-9/h1-6,18H,17H2
InChIKeySWVLEIPLZGAXRQ-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.38
Rot. Bonds1

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

4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile (PubChem CID 89354403) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is 4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile
PubChem CID89354403
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Name4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N)c(-c2cccc(O)c2)cc1C#N
InChIInChI=1S/C14H9N3O/c15-7-10-5-13(14(17)6-11(10)8-16)9-2-1-3-12(18)4-9/h1-6,18H,17H2
InChIKeySWVLEIPLZGAXRQ-UHFFFAOYSA-N
XLogP2.38
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.38
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-hydroxyphenyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile (CID 89354403) is 4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile is N#Cc1cc(N)c(-c2cccc(O)c2)cc1C#N.
What is the InChIKey of 4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile?
The InChIKey is SWVLEIPLZGAXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c15-7-10-5-13(14(17)6-11(10)8-16)9-2-1-3-12(18)4-9/h1-6,18H,17H2.
What are the key properties of 4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile?
4-amino-5-(3-hydroxyphenyl)benzene-1,2-dicarbonitrile has a molecular weight of 235.25 g/mol, XLogP of 2.38, 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-hydroxyphenyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 89354403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).