2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione

C22H22N2O6 — CID 10916594

IUPAC2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione
SMILESCC(C)(CC1=C(CC(C)(C)[N+](=O)[O-])C(=O)c2cc3ccccc3cc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-21(2,23(27)28)11-17-18(12-22(3,4)24(29)30)20(26)16-10-14-8-6-5-7-13(14)9-15(16)19(17)25/h5-10H,11-12H2,1-4H3
InChIKeyMXNSFZOQVGFFOA-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.41
Rot. Bonds6

About 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione

2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione (PubChem CID 10916594) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione
PubChem CID10916594
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione
SMILESCC(C)(CC1=C(CC(C)(C)[N+](=O)[O-])C(=O)c2cc3ccccc3cc2C1=O)[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-21(2,23(27)28)11-17-18(12-22(3,4)24(29)30)20(26)16-10-14-8-6-5-7-13(14)9-15(16)19(17)25/h5-10H,11-12H2,1-4H3
InChIKeyMXNSFZOQVGFFOA-UHFFFAOYSA-N
XLogP4.41
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione?
The IUPAC name of 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione (CID 10916594) is 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione.
What is the SMILES notation for 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione?
The canonical SMILES for 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione is CC(C)(CC1=C(CC(C)(C)[N+](=O)[O-])C(=O)c2cc3ccccc3cc2C1=O)[N+](=O)[O-].
What is the InChIKey of 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione?
The InChIKey is MXNSFZOQVGFFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-21(2,23(27)28)11-17-18(12-22(3,4)24(29)30)20(26)16-10-14-8-6-5-7-13(14)9-15(16)19(17)25/h5-10H,11-12H2,1-4H3.
What are the key properties of 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione?
2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione has a molecular weight of 410.43 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-methyl-2-nitropropyl)anthracene-1,4-dione is sourced from PubChem (CID 10916594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).