3,6-dinitro-9H-xanthene

C13H8N2O5 — CID 23462424

IUPAC3,6-dinitro-9H-xanthene
SMILESO=[N+]([O-])c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1C2
InChIInChI=1S/C13H8N2O5/c16-14(17)10-3-1-8-5-9-2-4-11(15(18)19)7-13(9)20-12(8)6-10/h1-4,6-7H,5H2
InChIKeyPVYCRHCMVBGBQH-UHFFFAOYSA-N
MW272.22 g/mol
LogP3.20
Rot. Bonds2

About 3,6-dinitro-9H-xanthene

3,6-dinitro-9H-xanthene (PubChem CID 23462424) has the molecular formula C13H8N2O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3,6-dinitro-9H-xanthene.

Molecular Properties

Compound Name3,6-dinitro-9H-xanthene
PubChem CID23462424
Molecular FormulaC13H8N2O5
Molecular Weight272.22 g/mol
Exact Mass272.04
IUPAC Name3,6-dinitro-9H-xanthene
SMILESO=[N+]([O-])c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1C2
InChIInChI=1S/C13H8N2O5/c16-14(17)10-3-1-8-5-9-2-4-11(15(18)19)7-13(9)20-12(8)6-10/h1-4,6-7H,5H2
InChIKeyPVYCRHCMVBGBQH-UHFFFAOYSA-N
XLogP3.20
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3,7-dinitrophenoxathiine
CID 24973293
2,6-dinitro-9H-fluorene
CID 3582885
N,N-dimethyl-7-nitro-9H-fluoren-2-amine
CID 3762473
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
29-nitro-2,5,8,11,14,17,20,23,26-nonaoxabicyclo[25.4.0]hentriaconta-1(27),28,30-triene
CID 14294030
4-bromo-2-methyl-7-nitro-9H-xanthene
CID 121395130
copper;2,4,7-trinitro-9H-fluorene
CID 174761143
2-methyl-5-nitro-1H-indene
CID 160884843
6-nitro-3H-1-benzothiophen-2-one
CID 161308768
4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
CID 175121181
11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050

Frequently Asked Questions

What is the IUPAC name of 3,6-dinitro-9H-xanthene?
The IUPAC name of 3,6-dinitro-9H-xanthene (CID 23462424) is 3,6-dinitro-9H-xanthene.
What is the SMILES notation for 3,6-dinitro-9H-xanthene?
The canonical SMILES for 3,6-dinitro-9H-xanthene is O=[N+]([O-])c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1C2.
What is the InChIKey of 3,6-dinitro-9H-xanthene?
The InChIKey is PVYCRHCMVBGBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5/c16-14(17)10-3-1-8-5-9-2-4-11(15(18)19)7-13(9)20-12(8)6-10/h1-4,6-7H,5H2.
What are the key properties of 3,6-dinitro-9H-xanthene?
3,6-dinitro-9H-xanthene has a molecular weight of 272.22 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dinitro-9H-xanthene is sourced from PubChem (CID 23462424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).