(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile

C13H8N4O6 — CID 162168737

IUPAC(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)C1=NC(=O)NC1
InChIInChI=1S/C13H8N4O6/c14-4-7(11(19)8-5-15-13(21)16-8)1-6-2-9(17(22)23)12(20)10(18)3-6/h1-3,18,20H,5H2,(H,15,21)/b7-1+
InChIKeyZNMPEPZWPKIXMZ-LREOWRDNSA-N
MW316.23 g/mol
LogP0.65
Rot. Bonds4

About (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile

(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile (PubChem CID 162168737) has the molecular formula C13H8N4O6 and a molecular weight of 316.23 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile
PubChem CID162168737
Molecular FormulaC13H8N4O6
Molecular Weight316.23 g/mol
Exact Mass316.04
IUPAC Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)C1=NC(=O)NC1
InChIInChI=1S/C13H8N4O6/c14-4-7(11(19)8-5-15-13(21)16-8)1-6-2-9(17(22)23)12(20)10(18)3-6/h1-3,18,20H,5H2,(H,15,21)/b7-1+
InChIKeyZNMPEPZWPKIXMZ-LREOWRDNSA-N
XLogP0.65
TPSA165.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 50.65
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', '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)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile (CID 162168737) is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)C1=NC(=O)NC1.
What is the InChIKey of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile?
The InChIKey is ZNMPEPZWPKIXMZ-LREOWRDNSA-N. The full InChI is InChI=1S/C13H8N4O6/c14-4-7(11(19)8-5-15-13(21)16-8)1-6-2-9(17(22)23)12(20)10(18)3-6/h1-3,18,20H,5H2,(H,15,21)/b7-1+.
What are the key properties of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile?
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile has a molecular weight of 316.23 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(2-oxo-1,5-dihydroimidazole-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 162168737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).