3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one

C9H5NO11 — CID 87192168

IUPAC3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one
SMILESO=c1oc2ccccc2c(OOOOOOO)c1[N+](=O)[O-]
InChIInChI=1S/C9H5NO11/c11-9-7(10(12)13)8(16-18-20-21-19-17-14)5-3-1-2-4-6(5)15-9/h1-4,14H
InChIKeyQAJSMULNHOIZFQ-UHFFFAOYSA-N
MW303.13 g/mol
LogP1.21
Rot. Bonds7

About 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one

3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one (PubChem CID 87192168) has the molecular formula C9H5NO11 and a molecular weight of 303.13 g/mol. Its IUPAC name is 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one.

Molecular Properties

Compound Name3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one
PubChem CID87192168
Molecular FormulaC9H5NO11
Molecular Weight303.13 g/mol
Exact Mass302.99
IUPAC Name3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one
SMILESO=c1oc2ccccc2c(OOOOOOO)c1[N+](=O)[O-]
InChIInChI=1S/C9H5NO11/c11-9-7(10(12)13)8(16-18-20-21-19-17-14)5-3-1-2-4-6(5)15-9/h1-4,14H
InChIKeyQAJSMULNHOIZFQ-UHFFFAOYSA-N
XLogP1.21
TPSA148.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.13
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-nitrochromen-2-one
CID 767060
ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate
CID 3356668
2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride
CID 14400812
4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one
CID 164681902
2-(3-bromophenyl)-3-nitrochromen-4-one
CID 54548157
3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one
CID 20980754
ethyl 3-nitro-1-benzofuran-2-carboxylate
CID 154251885
7-hydroxy-3,4-dinitrochromen-2-one
CID 87998789
sodium 6-bromo-4-hydroxy-3-nitrochromen-2-one
CID 54710982
sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
CID 54710981
[3-[(1R)-1-(4-nitrophenyl)-3-oxobutyl]-2-oxochromen-4-yl] acetate
CID 6976816
4-methoxy-3-[(1S)-1-(4-nitrophenyl)-3-oxopentyl]chromen-2-one
CID 6962153

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one?
The IUPAC name of 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one (CID 87192168) is 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one.
What is the SMILES notation for 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one?
The canonical SMILES for 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one is O=c1oc2ccccc2c(OOOOOOO)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one?
The InChIKey is QAJSMULNHOIZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO11/c11-9-7(10(12)13)8(16-18-20-21-19-17-14)5-3-1-2-4-6(5)15-9/h1-4,14H.
What are the key properties of 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one?
3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one has a molecular weight of 303.13 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one is sourced from PubChem (CID 87192168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).