1-nitroanthracene-9,10-dione

C14H7NO4 — CID 6704

IUPAC1-nitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H
InChIKeyYCANAXVBJKNANM-UHFFFAOYSA-N
MW253.21 g/mol
LogP2.37
Rot. Bonds1

About 1-nitroanthracene-9,10-dione

1-nitroanthracene-9,10-dione (PubChem CID 6704) has the molecular formula C14H7NO4 and a molecular weight of 253.21 g/mol. Its IUPAC name is 1-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1-nitroanthracene-9,10-dione
PubChem CID6704
Molecular FormulaC14H7NO4
Molecular Weight253.21 g/mol
Exact Mass253.04
IUPAC Name1-nitroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H
InChIKeyYCANAXVBJKNANM-UHFFFAOYSA-N
XLogP2.37
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 52.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitroanthracene-9,10-dione?
The IUPAC name of 1-nitroanthracene-9,10-dione (CID 6704) is 1-nitroanthracene-9,10-dione.
What is the SMILES notation for 1-nitroanthracene-9,10-dione?
The canonical SMILES for 1-nitroanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 1-nitroanthracene-9,10-dione?
The InChIKey is YCANAXVBJKNANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H.
What are the key properties of 1-nitroanthracene-9,10-dione?
1-nitroanthracene-9,10-dione has a molecular weight of 253.21 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitroanthracene-9,10-dione is sourced from PubChem (CID 6704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).