3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one

C15H15NO4 — CID 25172407

IUPAC3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc([N+](=O)[O-])cc1C2
InChIInChI=1S/C15H15NO4/c1-15(2)7-12(17)11-6-9-5-10(16(18)19)3-4-13(9)20-14(11)8-15/h3-5H,6-8H2,1-2H3
InChIKeyDHRLUVKPDLZCEZ-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.17
Rot. Bonds1

About 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one

3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one (PubChem CID 25172407) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
PubChem CID25172407
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ccc([N+](=O)[O-])cc1C2
InChIInChI=1S/C15H15NO4/c1-15(2)7-12(17)11-6-9-5-10(16(18)19)3-4-13(9)20-14(11)8-15/h3-5H,6-8H2,1-2H3
InChIKeyDHRLUVKPDLZCEZ-UHFFFAOYSA-N
XLogP3.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one
CID 25172406
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
(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
9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 57342894
3,6-dinitro-9H-xanthene
CID 23462424
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
4-bromo-2-methyl-7-nitro-9H-xanthene
CID 121395130
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56964203
2-but-3-enyl-2-methyl-5-nitro-3H-1-benzofuran
CID 102583772
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
The IUPAC name of 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one (CID 25172407) is 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one.
What is the SMILES notation for 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
The canonical SMILES for 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one is CC1(C)CC(=O)C2=C(C1)Oc1ccc([N+](=O)[O-])cc1C2.
What is the InChIKey of 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
The InChIKey is DHRLUVKPDLZCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-15(2)7-12(17)11-6-9-5-10(16(18)19)3-4-13(9)20-14(11)8-15/h3-5H,6-8H2,1-2H3.
What are the key properties of 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one?
3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one has a molecular weight of 273.29 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 25172407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).