9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one

C30H28N2O8 — CID 102294804

IUPAC9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc([N+](=O)[O-])cc1C2C1C2=C(CC(C)(C)CC2=O)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C30H28N2O8/c1-29(2)11-19(33)27-23(13-29)39-21-7-5-15(31(35)36)9-17(21)25(27)26-18-10-16(32(37)38)6-8-22(18)40-24-14-30(3,4)12-20(34)28(24)26/h5-10,25-26H,11-14H2,1-4H3
InChIKeyQOQFGMMADFRGOL-UHFFFAOYSA-N
MW544.56 g/mol
LogP6.44
Rot. Bonds3

About 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one

9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one (PubChem CID 102294804) has the molecular formula C30H28N2O8 and a molecular weight of 544.56 g/mol. Its IUPAC name is 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
PubChem CID102294804
Molecular FormulaC30H28N2O8
Molecular Weight544.56 g/mol
Exact Mass544.18
IUPAC Name9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc([N+](=O)[O-])cc1C2C1C2=C(CC(C)(C)CC2=O)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C30H28N2O8/c1-29(2)11-19(33)27-23(13-29)39-21-7-5-15(31(35)36)9-17(21)25(27)26-18-10-16(32(37)38)6-8-22(18)40-24-14-30(3,4)12-20(34)28(24)26/h5-10,25-26H,11-14H2,1-4H3
InChIKeyQOQFGMMADFRGOL-UHFFFAOYSA-N
XLogP6.44
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(9R)-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 6983261
3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 25172407
3,3-dimethyl-9-[2-(4-nitrophenyl)-2-oxoethyl]-4,9-dihydro-2H-xanthen-1-one
CID 139262394
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
2-(6-chloro-3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 91935404
2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56964203
5-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 118723054
9-(2-chloro-5-nitrophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-3H-furo[3,4-b]quinoline-1,8-dione
CID 11843771
9-(5-hydroxy-2-nitrophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 139267426
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one
CID 102470484

Frequently Asked Questions

What is the IUPAC name of 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one (CID 102294804) is 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1ccc([N+](=O)[O-])cc1C2C1C2=C(CC(C)(C)CC2=O)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is QOQFGMMADFRGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O8/c1-29(2)11-19(33)27-23(13-29)39-21-7-5-15(31(35)36)9-17(21)25(27)26-18-10-16(32(37)38)6-8-22(18)40-24-14-30(3,4)12-20(34)28(24)26/h5-10,25-26H,11-14H2,1-4H3.
What are the key properties of 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 544.56 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 102294804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).