2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione

C22H12N2O6 — CID 2749492

IUPAC2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C22H12N2O6/c25-21-16-3-1-2-4-17(16)22(26)19-11-13(6-10-18(19)21)5-7-14-8-9-15(23(27)28)12-20(14)24(29)30/h1-12H
InChIKeyZYMZMQNVLAXBRF-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.45
Rot. Bonds4

About 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione

2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione (PubChem CID 2749492) has the molecular formula C22H12N2O6 and a molecular weight of 400.35 g/mol. Its IUPAC name is 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
PubChem CID2749492
Molecular FormulaC22H12N2O6
Molecular Weight400.35 g/mol
Exact Mass400.07
IUPAC Name2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21
InChIInChI=1S/C22H12N2O6/c25-21-16-3-1-2-4-17(16)22(26)19-11-13(6-10-18(19)21)5-7-14-8-9-15(23(27)28)12-20(14)24(29)30/h1-12H
InChIKeyZYMZMQNVLAXBRF-UHFFFAOYSA-N
XLogP4.45
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 175395824
N-[2-[2-(2,4-dinitrophenyl)ethenyl]-9,10-dioxoanthracen-1-yl]acetamide
CID 2750711
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
2,6-dichloro-4-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenolate
CID 122232545
1-(2-bromoethenyl)-2,4-dinitrobenzene
CID 73297332
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 23962809
1,5-bis[2-(4-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 71408520
2-nitro-5-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 10251961
2-[2-(4-aminophenyl)ethenyl]anthracene-9,10-dione
CID 175395757
2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9,10-dione
CID 15152091
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione?
The IUPAC name of 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione (CID 2749492) is 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione?
The canonical SMILES for 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(C=Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc21.
What is the InChIKey of 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione?
The InChIKey is ZYMZMQNVLAXBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O6/c25-21-16-3-1-2-4-17(16)22(26)19-11-13(6-10-18(19)21)5-7-14-8-9-15(23(27)28)12-20(14)24(29)30/h1-12H.
What are the key properties of 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione?
2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione has a molecular weight of 400.35 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione is sourced from PubChem (CID 2749492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).