3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol

C14H9N3O7 — CID 175293725

IUPAC3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol
SMILESO=[N+]([O-])C(=C(c1cccc(O)c1[N+](=O)[O-])[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H9N3O7/c18-11-8-4-7-10(13(11)16(21)22)14(17(23)24)12(15(19)20)9-5-2-1-3-6-9/h1-8,18H
InChIKeyWVYMZAWSBZGLIU-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.68
Rot. Bonds5

About 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol

3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol (PubChem CID 175293725) has the molecular formula C14H9N3O7 and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol.

Molecular Properties

Compound Name3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol
PubChem CID175293725
Molecular FormulaC14H9N3O7
Molecular Weight331.24 g/mol
Exact Mass331.04
IUPAC Name3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol
SMILESO=[N+]([O-])C(=C(c1cccc(O)c1[N+](=O)[O-])[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H9N3O7/c18-11-8-4-7-10(13(11)16(21)22)14(17(23)24)12(15(19)20)9-5-2-1-3-6-9/h1-8,18H
InChIKeyWVYMZAWSBZGLIU-UHFFFAOYSA-N
XLogP2.68
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol?
The IUPAC name of 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol (CID 175293725) is 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol.
What is the SMILES notation for 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol?
The canonical SMILES for 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol is O=[N+]([O-])C(=C(c1cccc(O)c1[N+](=O)[O-])[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol?
The InChIKey is WVYMZAWSBZGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O7/c18-11-8-4-7-10(13(11)16(21)22)14(17(23)24)12(15(19)20)9-5-2-1-3-6-9/h1-8,18H.
What are the key properties of 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol?
3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol has a molecular weight of 331.24 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dinitro-2-phenylethenyl)-2-nitrophenol is sourced from PubChem (CID 175293725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).