(E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile

C14H10N4O4 — CID 137283529

IUPAC(E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C14H10N4O4/c15-7-9(10-3-1-2-4-17-10)13(16)8-5-11(18(21)22)14(20)12(19)6-8/h1-6,19-20H,16H2/b13-9-
InChIKeyQXUNOHVYSRGFPU-LCYFTJDESA-N
MW298.26 g/mol
LogP1.75
Rot. Bonds3

About (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile

(E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 137283529) has the molecular formula C14H10N4O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID137283529
Molecular FormulaC14H10N4O4
Molecular Weight298.26 g/mol
Exact Mass298.07
IUPAC Name(E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESN#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C14H10N4O4/c15-7-9(10-3-1-2-4-17-10)13(16)8-5-11(18(21)22)14(20)12(19)6-8/h1-6,19-20H,16H2/b13-9-
InChIKeyQXUNOHVYSRGFPU-LCYFTJDESA-N
XLogP1.75
TPSA146.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.75
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': '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 (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 137283529) is (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile is N#C/C(=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is QXUNOHVYSRGFPU-LCYFTJDESA-N. The full InChI is InChI=1S/C14H10N4O4/c15-7-9(10-3-1-2-4-17-10)13(16)8-5-11(18(21)22)14(20)12(19)6-8/h1-6,19-20H,16H2/b13-9-.
What are the key properties of (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile?
(E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 298.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 137283529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).