2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione

C22H13NO4 — CID 175395824

IUPAC2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(/C=C/c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C22H13NO4/c24-21-16-6-2-3-7-17(16)22(25)19-13-14(10-12-18(19)21)9-11-15-5-1-4-8-20(15)23(26)27/h1-13H/b11-9+
InChIKeyXDPXKQYOGKQDEI-PKNBQFBNSA-N
MW355.35 g/mol
LogP4.54
Rot. Bonds3

About 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione

2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione (PubChem CID 175395824) has the molecular formula C22H13NO4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione
PubChem CID175395824
Molecular FormulaC22H13NO4
Molecular Weight355.35 g/mol
Exact Mass355.08
IUPAC Name2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(/C=C/c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C22H13NO4/c24-21-16-6-2-3-7-17(16)22(25)19-13-14(10-12-18(19)21)9-11-15-5-1-4-8-20(15)23(26)27/h1-13H/b11-9+
InChIKeyXDPXKQYOGKQDEI-PKNBQFBNSA-N
XLogP4.54
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
CID 2749492
2-[2-(2-hydroxyphenyl)ethenyl]anthracene-9,10-dione
CID 175395708
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
2-[2-(4-aminophenyl)ethenyl]anthracene-9,10-dione
CID 175395757
2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9,10-dione
CID 15152091
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
CID 66627035

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione?
The IUPAC name of 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione (CID 175395824) is 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione?
The canonical SMILES for 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(/C=C/c3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione?
The InChIKey is XDPXKQYOGKQDEI-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H13NO4/c24-21-16-6-2-3-7-17(16)22(25)19-13-14(10-12-18(19)21)9-11-15-5-1-4-8-20(15)23(26)27/h1-13H/b11-9+.
What are the key properties of 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione?
2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione has a molecular weight of 355.35 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione is sourced from PubChem (CID 175395824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).