(3R)-3-nitronaphthalene-1,2,4-trione

C10H5NO5 — CID 6995589

IUPAC(3R)-3-nitronaphthalene-1,2,4-trione
SMILESO=C1C(=O)[C@H]([N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C10H5NO5/c12-8-5-3-1-2-4-6(5)9(13)10(14)7(8)11(15)16/h1-4,7H/t7-/m1/s1
InChIKeyGCVWKHIMVRGLFE-SSDOTTSWSA-N
MW219.15 g/mol
LogP0.28
Rot. Bonds1

About (3R)-3-nitronaphthalene-1,2,4-trione

(3R)-3-nitronaphthalene-1,2,4-trione (PubChem CID 6995589) has the molecular formula C10H5NO5 and a molecular weight of 219.15 g/mol. Its IUPAC name is (3R)-3-nitronaphthalene-1,2,4-trione.

Molecular Properties

Compound Name(3R)-3-nitronaphthalene-1,2,4-trione
PubChem CID6995589
Molecular FormulaC10H5NO5
Molecular Weight219.15 g/mol
Exact Mass219.02
IUPAC Name(3R)-3-nitronaphthalene-1,2,4-trione
SMILESO=C1C(=O)[C@H]([N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C10H5NO5/c12-8-5-3-1-2-4-6(5)9(13)10(14)7(8)11(15)16/h1-4,7H/t7-/m1/s1
InChIKeyGCVWKHIMVRGLFE-SSDOTTSWSA-N
XLogP0.28
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3-nitro-1-phenylquinoline-2,4-dione
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anthracene-9,10-dione;1,2-dinitrobenzene
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(2R)-3-(2,4-dimethylphenyl)imino-2-nitroinden-1-one
CID 7111920
(8,10-dioxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)thallium
CID 134863179
phenanthrene-9,10-dione
CID 6763
CID 67824005
CID 67824005
anthracene-9,10-dione;hydrofluoride
CID 172728823
CID 66807709
CID 66807709
lithium;anthracene-9,10-dione;hydride
CID 174683199
1,2-dichloro-3,4-dinitroanthracene-9,10-dione
CID 21414533
4-chloro-3-nitronaphthalene-1,2-dione
CID 14856673
(3S,5R,9S,11R)-2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecane;naphthalene-1,4-dione
CID 139147480

Frequently Asked Questions

What is the IUPAC name of (3R)-3-nitronaphthalene-1,2,4-trione?
The IUPAC name of (3R)-3-nitronaphthalene-1,2,4-trione (CID 6995589) is (3R)-3-nitronaphthalene-1,2,4-trione.
What is the SMILES notation for (3R)-3-nitronaphthalene-1,2,4-trione?
The canonical SMILES for (3R)-3-nitronaphthalene-1,2,4-trione is O=C1C(=O)[C@H]([N+](=O)[O-])C(=O)c2ccccc21.
What is the InChIKey of (3R)-3-nitronaphthalene-1,2,4-trione?
The InChIKey is GCVWKHIMVRGLFE-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H5NO5/c12-8-5-3-1-2-4-6(5)9(13)10(14)7(8)11(15)16/h1-4,7H/t7-/m1/s1.
What are the key properties of (3R)-3-nitronaphthalene-1,2,4-trione?
(3R)-3-nitronaphthalene-1,2,4-trione has a molecular weight of 219.15 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-nitronaphthalene-1,2,4-trione is sourced from PubChem (CID 6995589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).