5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol

C20H15N5O9 — CID 2749348

IUPAC5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol
SMILESNc1cc([N+](=O)[O-])ccc1C=Cc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O2.C6H3N3O7/c15-14-10-13(16(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-10H,15H2;1-2,10H
InChIKeyQTJPVEZEGRKYHF-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.46
Rot. Bonds6

About 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol

5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol (PubChem CID 2749348) has the molecular formula C20H15N5O9 and a molecular weight of 469.37 g/mol. Its IUPAC name is 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol
PubChem CID2749348
Molecular FormulaC20H15N5O9
Molecular Weight469.37 g/mol
Exact Mass469.09
IUPAC Name5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol
SMILESNc1cc([N+](=O)[O-])ccc1C=Cc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O2.C6H3N3O7/c15-14-10-13(16(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-10H,15H2;1-2,10H
InChIKeyQTJPVEZEGRKYHF-UHFFFAOYSA-N
XLogP4.46
TPSA218.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol?
The IUPAC name of 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol (CID 2749348) is 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol.
What is the SMILES notation for 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol?
The canonical SMILES for 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol is Nc1cc([N+](=O)[O-])ccc1C=Cc1ccccc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol?
The InChIKey is QTJPVEZEGRKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2.C6H3N3O7/c15-14-10-13(16(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-10H,15H2;1-2,10H.
What are the key properties of 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol?
5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol has a molecular weight of 469.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-phenylethenyl)aniline;2,4,6-trinitrophenol is sourced from PubChem (CID 2749348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).