3-nitroacenaphthylene-1,2-dione

C12H5NO4 — CID 71120165

IUPAC3-nitroacenaphthylene-1,2-dione
SMILESO=C1C(=O)c2c([N+](=O)[O-])ccc3cccc1c23
InChIInChI=1S/C12H5NO4/c14-11-7-3-1-2-6-4-5-8(13(16)17)10(9(6)7)12(11)15/h1-5H
InChIKeyVHWWGPALAQGYDH-UHFFFAOYSA-N
MW227.18 g/mol
LogP2.13
Rot. Bonds1

About 3-nitroacenaphthylene-1,2-dione

3-nitroacenaphthylene-1,2-dione (PubChem CID 71120165) has the molecular formula C12H5NO4 and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-nitroacenaphthylene-1,2-dione.

Molecular Properties

Compound Name3-nitroacenaphthylene-1,2-dione
PubChem CID71120165
Molecular FormulaC12H5NO4
Molecular Weight227.18 g/mol
Exact Mass227.02
IUPAC Name3-nitroacenaphthylene-1,2-dione
SMILESO=C1C(=O)c2c([N+](=O)[O-])ccc3cccc1c23
InChIInChI=1S/C12H5NO4/c14-11-7-3-1-2-6-4-5-8(13(16)17)10(9(6)7)12(11)15/h1-5H
InChIKeyVHWWGPALAQGYDH-UHFFFAOYSA-N
XLogP2.13
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

11-nitrobenzo[a]phenalen-7-one
CID 11821842
8-(2-fluoro-6-nitrophenyl)naphthalen-1-ol
CID 162462407
3-propylsulfanylacenaphthylene-1,2-dione
CID 151685364
3-nitrobenzo[b]phenalen-7-one
CID 2825690
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
4-(2-nitrophenyl)benzo[c]phenanthrene
CID 154597914
3-phenoxyacenaphthylene-1,2-dione
CID 67381616
4-nitrophenanthrene
CID 139058403
4-nitro-2-benzofuran-1,3-dione
CID 21631
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
3-(3,4-difluorophenyl)acenaphthylene-1,2-dione
CID 175200912

Frequently Asked Questions

What is the IUPAC name of 3-nitroacenaphthylene-1,2-dione?
The IUPAC name of 3-nitroacenaphthylene-1,2-dione (CID 71120165) is 3-nitroacenaphthylene-1,2-dione.
What is the SMILES notation for 3-nitroacenaphthylene-1,2-dione?
The canonical SMILES for 3-nitroacenaphthylene-1,2-dione is O=C1C(=O)c2c([N+](=O)[O-])ccc3cccc1c23.
What is the InChIKey of 3-nitroacenaphthylene-1,2-dione?
The InChIKey is VHWWGPALAQGYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5NO4/c14-11-7-3-1-2-6-4-5-8(13(16)17)10(9(6)7)12(11)15/h1-5H.
What are the key properties of 3-nitroacenaphthylene-1,2-dione?
3-nitroacenaphthylene-1,2-dione has a molecular weight of 227.18 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroacenaphthylene-1,2-dione is sourced from PubChem (CID 71120165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).