(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate

C18H9NO6 — CID 71768362

IUPAC(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate
SMILESO=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H
InChIKeyJZRRRFGHBXIXDI-UHFFFAOYSA-N
MW335.27 g/mol
LogP3.50
Rot. Bonds3

About (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate

(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate (PubChem CID 71768362) has the molecular formula C18H9NO6 and a molecular weight of 335.27 g/mol. Its IUPAC name is (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate
PubChem CID71768362
Molecular FormulaC18H9NO6
Molecular Weight335.27 g/mol
Exact Mass335.04
IUPAC Name(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate
SMILESO=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H
InChIKeyJZRRRFGHBXIXDI-UHFFFAOYSA-N
XLogP3.50
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate?
The IUPAC name of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate (CID 71768362) is (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate.
What is the SMILES notation for (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate?
The canonical SMILES for (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate is O=C(Oc1ccc2c3c(cccc13)C(=O)O2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate?
The InChIKey is JZRRRFGHBXIXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9NO6/c20-17(10-4-6-11(7-5-10)19(22)23)24-14-8-9-15-16-12(14)2-1-3-13(16)18(21)25-15/h1-9H.
What are the key properties of (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate?
(3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate has a molecular weight of 335.27 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 4-nitrobenzoate is sourced from PubChem (CID 71768362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).