(10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione

C18H9NO5 — CID 5468620

IUPAC(10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione
SMILESO=c1oc2c/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)c3cccc1c3-2
InChIInChI=1S/C18H9NO5/c20-17-11(8-10-4-6-12(7-5-10)19(22)23)9-15-16-13(17)2-1-3-14(16)18(21)24-15/h1-9H/b11-8+
InChIKeyKHKXRTOHHSKYNA-DHZHZOJOSA-N
MW319.27 g/mol
LogP2.15
Rot. Bonds2

About (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione

(10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione (PubChem CID 5468620) has the molecular formula C18H9NO5 and a molecular weight of 319.27 g/mol. Its IUPAC name is (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione.

Molecular Properties

Compound Name(10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione
PubChem CID5468620
Molecular FormulaC18H9NO5
Molecular Weight319.27 g/mol
Exact Mass319.05
IUPAC Name(10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione
SMILESO=c1oc2c/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)c3cccc1c3-2
InChIInChI=1S/C18H9NO5/c20-17-11(8-10-4-6-12(7-5-10)19(22)23)9-15-16-13(17)2-1-3-14(16)18(21)24-15/h1-9H/b11-8+
InChIKeyKHKXRTOHHSKYNA-DHZHZOJOSA-N
XLogP2.15
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.15
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 (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione?
The IUPAC name of (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione (CID 5468620) is (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione.
What is the SMILES notation for (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione?
The canonical SMILES for (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione is O=c1oc2c/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)c3cccc1c3-2.
What is the InChIKey of (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione?
The InChIKey is KHKXRTOHHSKYNA-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H9NO5/c20-17-11(8-10-4-6-12(7-5-10)19(22)23)9-15-16-13(17)2-1-3-14(16)18(21)24-15/h1-9H/b11-8+.
What are the key properties of (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione?
(10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione has a molecular weight of 319.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione is sourced from PubChem (CID 5468620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).