(Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile

C10H7N3O — CID 67858139

IUPAC(Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile
SMILESN#C/C=C(\C#N)c1ccc(N)c(O)c1
InChIInChI=1S/C10H7N3O/c11-4-3-8(6-12)7-1-2-9(13)10(14)5-7/h1-3,5,14H,13H2/b8-3+
InChIKeyKWWQZQPTKWPMKV-FPYGCLRLSA-N
MW185.19 g/mol
LogP1.40
Rot. Bonds1

About (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile

(Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile (PubChem CID 67858139) has the molecular formula C10H7N3O and a molecular weight of 185.19 g/mol. Its IUPAC name is (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile
PubChem CID67858139
Molecular FormulaC10H7N3O
Molecular Weight185.19 g/mol
Exact Mass185.06
IUPAC Name(Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile
SMILESN#C/C=C(\C#N)c1ccc(N)c(O)c1
InChIInChI=1S/C10H7N3O/c11-4-3-8(6-12)7-1-2-9(13)10(14)5-7/h1-3,5,14H,13H2/b8-3+
InChIKeyKWWQZQPTKWPMKV-FPYGCLRLSA-N
XLogP1.40
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile?
The IUPAC name of (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile (CID 67858139) is (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile.
What is the SMILES notation for (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile?
The canonical SMILES for (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile is N#C/C=C(\C#N)c1ccc(N)c(O)c1.
What is the InChIKey of (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile?
The InChIKey is KWWQZQPTKWPMKV-FPYGCLRLSA-N. The full InChI is InChI=1S/C10H7N3O/c11-4-3-8(6-12)7-1-2-9(13)10(14)5-7/h1-3,5,14H,13H2/b8-3+.
What are the key properties of (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile?
(Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile has a molecular weight of 185.19 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-amino-3-hydroxyphenyl)but-2-enedinitrile is sourced from PubChem (CID 67858139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).