1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione

C21H8N4O12S2 — CID 87235093

IUPAC1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C21H8N4O12S2/c26-16(12-3-8-1-10(22(30)31)5-14(24(34)35)18(8)38-20(12)28)7-17(27)13-4-9-2-11(23(32)33)6-15(25(36)37)19(9)39-21(13)29/h1-6H,7H2
InChIKeyAXKNOERXEYMAMV-UHFFFAOYSA-N
MW572.45 g/mol
LogP3.92
Rot. Bonds8

About 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione

1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione (PubChem CID 87235093) has the molecular formula C21H8N4O12S2 and a molecular weight of 572.45 g/mol. Its IUPAC name is 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione
PubChem CID87235093
Molecular FormulaC21H8N4O12S2
Molecular Weight572.45 g/mol
Exact Mass571.96
IUPAC Name1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O
InChIInChI=1S/C21H8N4O12S2/c26-16(12-3-8-1-10(22(30)31)5-14(24(34)35)18(8)38-20(12)28)7-17(27)13-4-9-2-11(23(32)33)6-15(25(36)37)19(9)39-21(13)29/h1-6H,7H2
InChIKeyAXKNOERXEYMAMV-UHFFFAOYSA-N
XLogP3.92
TPSA240.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 20312236
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CID 86604710
CID 86604710
CID 87164795
CID 87164795
CID 87164860
CID 87164860
CID 87234859
CID 87234859
CID 87234977
CID 87234977
CID 87235092
CID 87235092
CID 88758786
CID 88758786
CID 89724087
CID 89724087

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione (CID 87235093) is 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione is O=C(CC(=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O)c1cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2sc1=O.
What is the InChIKey of 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione?
The InChIKey is AXKNOERXEYMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8N4O12S2/c26-16(12-3-8-1-10(22(30)31)5-14(24(34)35)18(8)38-20(12)28)7-17(27)13-4-9-2-11(23(32)33)6-15(25(36)37)19(9)39-21(13)29/h1-6H,7H2.
What are the key properties of 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione?
1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione has a molecular weight of 572.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(6,8-dinitro-2-oxothiochromen-3-yl)propane-1,3-dione is sourced from PubChem (CID 87235093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).