(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile

C14H9N3O5 — CID 134463688

IUPAC(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C14H9N3O5/c15-7-11(10-2-1-3-16(20)8-10)4-9-5-12(17(21)22)14(19)13(18)6-9/h1-6,8,18-19H/b11-4+
InChIKeyVFUCONMJKGLNFQ-NYYWCZLTSA-N
MW299.24 g/mol
LogP1.70
Rot. Bonds3

About (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile (PubChem CID 134463688) has the molecular formula C14H9N3O5 and a molecular weight of 299.24 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile
PubChem CID134463688
Molecular FormulaC14H9N3O5
Molecular Weight299.24 g/mol
Exact Mass299.05
IUPAC Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccc[n+]([O-])c1
InChIInChI=1S/C14H9N3O5/c15-7-11(10-2-1-3-16(20)8-10)4-9-5-12(17(21)22)14(19)13(18)6-9/h1-6,8,18-19H/b11-4+
InChIKeyVFUCONMJKGLNFQ-NYYWCZLTSA-N
XLogP1.70
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 51.70
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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile (CID 134463688) is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccc[n+]([O-])c1.
What is the InChIKey of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile?
The InChIKey is VFUCONMJKGLNFQ-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H9N3O5/c15-7-11(10-2-1-3-16(20)8-10)4-9-5-12(17(21)22)14(19)13(18)6-9/h1-6,8,18-19H/b11-4+.
What are the key properties of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile?
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile has a molecular weight of 299.24 g/mol, XLogP of 1.70, 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-(1-oxidopyridin-1-ium-3-yl)prop-2-enenitrile is sourced from PubChem (CID 134463688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).