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

C14H9N3O4 — CID 137283539

IUPAC(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H9N3O4/c15-8-11(10-1-3-16-4-2-10)5-9-6-12(17(20)21)14(19)13(18)7-9/h1-7,18-19H/b11-5+
InChIKeyFAWNSBSSVYMXHO-VZUCSPMQSA-N
MW283.24 g/mol
LogP2.47
Rot. Bonds3

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

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 137283539) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
PubChem CID137283539
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncc1
InChIInChI=1S/C14H9N3O4/c15-8-11(10-1-3-16-4-2-10)5-9-6-12(17(20)21)14(19)13(18)7-9/h1-7,18-19H/b11-5+
InChIKeyFAWNSBSSVYMXHO-VZUCSPMQSA-N
XLogP2.47
TPSA120.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile (CID 137283539) is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncc1.
What is the InChIKey of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is FAWNSBSSVYMXHO-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H9N3O4/c15-8-11(10-1-3-16-4-2-10)5-9-6-12(17(20)21)14(19)13(18)7-9/h1-7,18-19H/b11-5+.
What are the key properties of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile?
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 283.24 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 137283539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).