9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C19H17NO5 — CID 781652

IUPAC9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)O2
InChIInChI=1S/C19H17NO5/c21-13-7-3-9-15-18(13)17(11-5-1-2-6-12(11)20(23)24)19-14(22)8-4-10-16(19)25-15/h1-2,5-6,17H,3-4,7-10H2
InChIKeyYDLIOJMKWPAJOR-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.72
Rot. Bonds2

About 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 781652) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID781652
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)O2
InChIInChI=1S/C19H17NO5/c21-13-7-3-9-15-18(13)17(11-5-1-2-6-12(11)20(23)24)19-14(22)8-4-10-16(19)25-15/h1-2,5-6,17H,3-4,7-10H2
InChIKeyYDLIOJMKWPAJOR-UHFFFAOYSA-N
XLogP3.72
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 781652) is 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)O2.
What is the InChIKey of 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is YDLIOJMKWPAJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c21-13-7-3-9-15-18(13)17(11-5-1-2-6-12(11)20(23)24)19-14(22)8-4-10-16(19)25-15/h1-2,5-6,17H,3-4,7-10H2.
What are the key properties of 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 339.35 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-nitrophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 781652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).