2-(3-nitrophenyl)naphthalene-1,4-dione

C16H9NO4 — CID 125480138

IUPAC2-(3-nitrophenyl)naphthalene-1,4-dione
SMILESO=C1C=C(c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21
InChIInChI=1S/C16H9NO4/c18-15-9-14(10-4-3-5-11(8-10)17(20)21)16(19)13-7-2-1-6-12(13)15/h1-9H
InChIKeyXKHVKZJESBOJEA-UHFFFAOYSA-N
MW279.25 g/mol
LogP3.06
Rot. Bonds2

About 2-(3-nitrophenyl)naphthalene-1,4-dione

2-(3-nitrophenyl)naphthalene-1,4-dione (PubChem CID 125480138) has the molecular formula C16H9NO4 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-(3-nitrophenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-nitrophenyl)naphthalene-1,4-dione
PubChem CID125480138
Molecular FormulaC16H9NO4
Molecular Weight279.25 g/mol
Exact Mass279.05
IUPAC Name2-(3-nitrophenyl)naphthalene-1,4-dione
SMILESO=C1C=C(c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21
InChIInChI=1S/C16H9NO4/c18-15-9-14(10-4-3-5-11(8-10)17(20)21)16(19)13-7-2-1-6-12(13)15/h1-9H
InChIKeyXKHVKZJESBOJEA-UHFFFAOYSA-N
XLogP3.06
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.06
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'}

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Related Compounds

1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-(3-nitrophenyl)-1-oxidoindol-1-ium-3-one
CID 10015845
formic acid;1-nitro-3-phenylbenzene
CID 158057338
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
CID 57053685
3-(3-nitrophenyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
CID 71545162
CID 66849213
CID 66849213
1-(3-nitrophenyl)-9H-fluorene
CID 150413743
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
iodo hydrogen sulfate;1-nitro-3-phenylbenzene
CID 174702037
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)naphthalene-1,4-dione?
The IUPAC name of 2-(3-nitrophenyl)naphthalene-1,4-dione (CID 125480138) is 2-(3-nitrophenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3-nitrophenyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3-nitrophenyl)naphthalene-1,4-dione is O=C1C=C(c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21.
What is the InChIKey of 2-(3-nitrophenyl)naphthalene-1,4-dione?
The InChIKey is XKHVKZJESBOJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO4/c18-15-9-14(10-4-3-5-11(8-10)17(20)21)16(19)13-7-2-1-6-12(13)15/h1-9H.
What are the key properties of 2-(3-nitrophenyl)naphthalene-1,4-dione?
2-(3-nitrophenyl)naphthalene-1,4-dione has a molecular weight of 279.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)naphthalene-1,4-dione is sourced from PubChem (CID 125480138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).