(E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile

C13H8N4O5 — CID 137283525

IUPAC(E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1
InChIInChI=1S/C13H8N4O5/c14-5-8(9-6-15-1-2-16-9)12(19)7-3-10(17(21)22)13(20)11(18)4-7/h1-4,6,18-20H/b12-8-
InChIKeyWXIXAFBERWKIEX-WQLSENKSSA-N
MW300.23 g/mol
LogP1.75
Rot. Bonds3

About (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile

(E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile (PubChem CID 137283525) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile
PubChem CID137283525
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1
InChIInChI=1S/C13H8N4O5/c14-5-8(9-6-15-1-2-16-9)12(19)7-3-10(17(21)22)13(20)11(18)4-7/h1-4,6,18-20H/b12-8-
InChIKeyWXIXAFBERWKIEX-WQLSENKSSA-N
XLogP1.75
TPSA153.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile (CID 137283525) is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile is N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnccn1.
What is the InChIKey of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile?
The InChIKey is WXIXAFBERWKIEX-WQLSENKSSA-N. The full InChI is InChI=1S/C13H8N4O5/c14-5-8(9-6-15-1-2-16-9)12(19)7-3-10(17(21)22)13(20)11(18)4-7/h1-4,6,18-20H/b12-8-.
What are the key properties of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile?
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile has a molecular weight of 300.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-3-hydroxy-2-pyrazin-2-ylprop-2-enenitrile is sourced from PubChem (CID 137283525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).