1-nitro-12H-benzo[a]xanthene-9,10-dione

C17H9NO5 — CID 151666236

IUPAC1-nitro-12H-benzo[a]xanthene-9,10-dione
SMILESO=C1C=C2Cc3c(ccc4cccc([N+](=O)[O-])c34)OC2=CC1=O
InChIInChI=1S/C17H9NO5/c19-13-7-10-6-11-15(23-16(10)8-14(13)20)5-4-9-2-1-3-12(17(9)11)18(21)22/h1-5,7-8H,6H2
InChIKeyQXOXURJPOPOVCU-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.64
Rot. Bonds1

About 1-nitro-12H-benzo[a]xanthene-9,10-dione

1-nitro-12H-benzo[a]xanthene-9,10-dione (PubChem CID 151666236) has the molecular formula C17H9NO5 and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-nitro-12H-benzo[a]xanthene-9,10-dione.

Molecular Properties

Compound Name1-nitro-12H-benzo[a]xanthene-9,10-dione
PubChem CID151666236
Molecular FormulaC17H9NO5
Molecular Weight307.26 g/mol
Exact Mass307.05
IUPAC Name1-nitro-12H-benzo[a]xanthene-9,10-dione
SMILESO=C1C=C2Cc3c(ccc4cccc([N+](=O)[O-])c34)OC2=CC1=O
InChIInChI=1S/C17H9NO5/c19-13-7-10-6-11-15(23-16(10)8-14(13)20)5-4-9-2-1-3-12(17(9)11)18(21)22/h1-5,7-8H,6H2
InChIKeyQXOXURJPOPOVCU-UHFFFAOYSA-N
XLogP2.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-12H-benzo[a]xanthene-9,10-dione?
The IUPAC name of 1-nitro-12H-benzo[a]xanthene-9,10-dione (CID 151666236) is 1-nitro-12H-benzo[a]xanthene-9,10-dione.
What is the SMILES notation for 1-nitro-12H-benzo[a]xanthene-9,10-dione?
The canonical SMILES for 1-nitro-12H-benzo[a]xanthene-9,10-dione is O=C1C=C2Cc3c(ccc4cccc([N+](=O)[O-])c34)OC2=CC1=O.
What is the InChIKey of 1-nitro-12H-benzo[a]xanthene-9,10-dione?
The InChIKey is QXOXURJPOPOVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO5/c19-13-7-10-6-11-15(23-16(10)8-14(13)20)5-4-9-2-1-3-12(17(9)11)18(21)22/h1-5,7-8H,6H2.
What are the key properties of 1-nitro-12H-benzo[a]xanthene-9,10-dione?
1-nitro-12H-benzo[a]xanthene-9,10-dione has a molecular weight of 307.26 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-12H-benzo[a]xanthene-9,10-dione is sourced from PubChem (CID 151666236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).