naphthalene-1,4-dione;1-nitroanthracene

C24H15NO4 — CID 174918001

IUPACnaphthalene-1,4-dione;1-nitroanthracene
SMILESO=C1C=CC(=O)c2ccccc21.O=[N+]([O-])c1cccc2cc3ccccc3cc12
InChIInChI=1S/C14H9NO2.C10H6O2/c16-15(17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-9H;1-6H
InChIKeyVYUGBNXULOOMHB-UHFFFAOYSA-N
MW381.39 g/mol
LogP5.52
Rot. Bonds1

About naphthalene-1,4-dione;1-nitroanthracene

naphthalene-1,4-dione;1-nitroanthracene (PubChem CID 174918001) has the molecular formula C24H15NO4 and a molecular weight of 381.39 g/mol. Its IUPAC name is naphthalene-1,4-dione;1-nitroanthracene.

Molecular Properties

Compound Namenaphthalene-1,4-dione;1-nitroanthracene
PubChem CID174918001
Molecular FormulaC24H15NO4
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC Namenaphthalene-1,4-dione;1-nitroanthracene
SMILESO=C1C=CC(=O)c2ccccc21.O=[N+]([O-])c1cccc2cc3ccccc3cc12
InChIInChI=1S/C14H9NO2.C10H6O2/c16-15(17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-9H;1-6H
InChIKeyVYUGBNXULOOMHB-UHFFFAOYSA-N
XLogP5.52
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 55.52
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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methane;1-nitroanthracen-9-ol
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Frequently Asked Questions

What is the IUPAC name of naphthalene-1,4-dione;1-nitroanthracene?
The IUPAC name of naphthalene-1,4-dione;1-nitroanthracene (CID 174918001) is naphthalene-1,4-dione;1-nitroanthracene.
What is the SMILES notation for naphthalene-1,4-dione;1-nitroanthracene?
The canonical SMILES for naphthalene-1,4-dione;1-nitroanthracene is O=C1C=CC(=O)c2ccccc21.O=[N+]([O-])c1cccc2cc3ccccc3cc12.
What is the InChIKey of naphthalene-1,4-dione;1-nitroanthracene?
The InChIKey is VYUGBNXULOOMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2.C10H6O2/c16-15(17)14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-9H;1-6H.
What are the key properties of naphthalene-1,4-dione;1-nitroanthracene?
naphthalene-1,4-dione;1-nitroanthracene has a molecular weight of 381.39 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,4-dione;1-nitroanthracene is sourced from PubChem (CID 174918001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).