(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile

C13H8N4O4 — CID 137283546

IUPAC(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1
InChIInChI=1S/C13H8N4O4/c14-6-9(10-1-2-15-7-16-10)3-8-4-11(17(20)21)13(19)12(18)5-8/h1-5,7,18-19H/b9-3+
InChIKeyPGODFSZKAINRJJ-YCRREMRBSA-N
MW284.23 g/mol
LogP1.86
Rot. Bonds3

About (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile (PubChem CID 137283546) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile
PubChem CID137283546
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1
InChIInChI=1S/C13H8N4O4/c14-6-9(10-1-2-15-7-16-10)3-8-4-11(17(20)21)13(19)12(18)5-8/h1-5,7,18-19H/b9-3+
InChIKeyPGODFSZKAINRJJ-YCRREMRBSA-N
XLogP1.86
TPSA133.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile (CID 137283546) is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1.
What is the InChIKey of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile?
The InChIKey is PGODFSZKAINRJJ-YCRREMRBSA-N. The full InChI is InChI=1S/C13H8N4O4/c14-6-9(10-1-2-15-7-16-10)3-8-4-11(17(20)21)13(19)12(18)5-8/h1-5,7,18-19H/b9-3+.
What are the key properties of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile?
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile has a molecular weight of 284.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyrimidin-4-ylprop-2-enenitrile is sourced from PubChem (CID 137283546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).