(2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one

C16H11NO3 — CID 2623240

IUPAC(2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C16H11NO3/c18-16-13(10-12-3-1-2-4-15(12)16)9-11-5-7-14(8-6-11)17(19)20/h1-9H,10H2/b13-9+
InChIKeyALIVNIMDJGLSCR-UKTHLTGXSA-N
MW265.27 g/mol
LogP3.42
Rot. Bonds2

About (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one

(2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one (PubChem CID 2623240) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
PubChem CID2623240
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name(2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Cc2ccccc21
InChIInChI=1S/C16H11NO3/c18-16-13(10-12-3-1-2-4-15(12)16)9-11-5-7-14(8-6-11)17(19)20/h1-9H,10H2/b13-9+
InChIKeyALIVNIMDJGLSCR-UKTHLTGXSA-N
XLogP3.42
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-Nitrochalcone
CID 5377323
2,4,7-Trinitrofluoren-9-one
CID 8521
p-Nitroacetophenone
CID 7487
Aloe barbadensis extract
CID 5712222
2-Propen-1-one, 3-(3-nitrophenyl)-1-phenyl-
CID 5369664
2,7-Dinitro-9-fluorenone
CID 35842
4-Nitrobenzil
CID 283893
1,2-Bis(4-nitrophenyl)ethane-1,2-dione
CID 1812008
7-Nitro-1-tetralone
CID 38445
4-Nitroindan-1-one
CID 90563
2-Nitrochalcone
CID 5337611
2-Nitro-9-fluorenone
CID 18356

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one (CID 2623240) is (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Cc2ccccc21.
What is the InChIKey of (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one?
The InChIKey is ALIVNIMDJGLSCR-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H11NO3/c18-16-13(10-12-3-1-2-4-15(12)16)9-11-5-7-14(8-6-11)17(19)20/h1-9H,10H2/b13-9+.
What are the key properties of (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one?
(2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one has a molecular weight of 265.27 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 2623240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).