(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one

C17H11NO5 — CID 35748607

IUPAC(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)Cc2ccccc21
InChIInChI=1S/C17H11NO5/c19-17-12(5-10-3-1-2-4-13(10)17)6-11-7-15-16(23-9-22-15)8-14(11)18(20)21/h1-4,6-8H,5,9H2/b12-6+
InChIKeyQVOOZENWKGAPOC-WUXMJOGZSA-N
MW309.28 g/mol
LogP3.15
Rot. Bonds2

About (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one

(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one (PubChem CID 35748607) has the molecular formula C17H11NO5 and a molecular weight of 309.28 g/mol. Its IUPAC name is (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one
PubChem CID35748607
Molecular FormulaC17H11NO5
Molecular Weight309.28 g/mol
Exact Mass309.06
IUPAC Name(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)Cc2ccccc21
InChIInChI=1S/C17H11NO5/c19-17-12(5-10-3-1-2-4-13(10)17)6-11-7-15-16(23-9-22-15)8-14(11)18(20)21/h1-4,6-8H,5,9H2/b12-6+
InChIKeyQVOOZENWKGAPOC-WUXMJOGZSA-N
XLogP3.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(2-chlorophenyl)methylidene]-3H-inden-1-one
CID 2305460
5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1348305
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4815870
(3Z)-3-[(4,5-dimethoxy-2-nitrophenyl)methylidene]chromen-4-one
CID 6214659
6-(2-nitrophenyl)-1,3-benzodioxole-5-carbaldehyde
CID 86153224
(2E)-2-[(2-bromophenyl)methylidene]-3H-inden-1-one
CID 2623394
(5E)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243824
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
2-[(2,4-dichlorophenyl)methylidene]-3H-inden-1-one
CID 2732877
(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583148

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one (CID 35748607) is (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one is O=C1/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)Cc2ccccc21.
What is the InChIKey of (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one?
The InChIKey is QVOOZENWKGAPOC-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H11NO5/c19-17-12(5-10-3-1-2-4-13(10)17)6-11-7-15-16(23-9-22-15)8-14(11)18(20)21/h1-4,6-8H,5,9H2/b12-6+.
What are the key properties of (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one?
(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one has a molecular weight of 309.28 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 35748607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).