2-[(2-nitrophenyl)methylidene]indene-1,3-dione

C16H9NO4 — CID 616194

IUPAC2-[(2-nitrophenyl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C16H9NO4/c18-15-11-6-2-3-7-12(11)16(19)13(15)9-10-5-1-4-8-14(10)17(20)21/h1-9H
InChIKeyLNZCOFHMUCVBOR-UHFFFAOYSA-N
MW279.25 g/mol
LogP3.06
Rot. Bonds2

About 2-[(2-nitrophenyl)methylidene]indene-1,3-dione

2-[(2-nitrophenyl)methylidene]indene-1,3-dione (PubChem CID 616194) has the molecular formula C16H9NO4 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylidene]indene-1,3-dione
PubChem CID616194
Molecular FormulaC16H9NO4
Molecular Weight279.25 g/mol
Exact Mass279.05
IUPAC Name2-[(2-nitrophenyl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccccc2[N+](=O)[O-])C(=O)c2ccccc21
InChIInChI=1S/C16H9NO4/c18-15-11-6-2-3-7-12(11)16(19)13(15)9-10-5-1-4-8-14(10)17(20)21/h1-9H
InChIKeyLNZCOFHMUCVBOR-UHFFFAOYSA-N
XLogP3.06
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
(3Z,6Z)-3,6-bis[(2-nitrophenyl)methylidene]piperazine-2,5-dione
CID 6533590
2-[(E)-2-(2-nitrophenyl)ethenyl]anthracene-9,10-dione
CID 175395824
(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
CID 15618567
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
(3Z)-3-[(2-nitrophenyl)methylidene]-1H-2-benzofuran
CID 15194332
sodium 2-nitrobenzaldehyde
CID 23669302
(Z)-N-[(Z)-(2-nitrophenyl)methylideneamino]fluoren-9-imine
CID 5408346

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(2-nitrophenyl)methylidene]indene-1,3-dione (CID 616194) is 2-[(2-nitrophenyl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(2-nitrophenyl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(2-nitrophenyl)methylidene]indene-1,3-dione is O=C1C(=Cc2ccccc2[N+](=O)[O-])C(=O)c2ccccc21.
What is the InChIKey of 2-[(2-nitrophenyl)methylidene]indene-1,3-dione?
The InChIKey is LNZCOFHMUCVBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO4/c18-15-11-6-2-3-7-12(11)16(19)13(15)9-10-5-1-4-8-14(10)17(20)21/h1-9H.
What are the key properties of 2-[(2-nitrophenyl)methylidene]indene-1,3-dione?
2-[(2-nitrophenyl)methylidene]indene-1,3-dione has a molecular weight of 279.25 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylidene]indene-1,3-dione is sourced from PubChem (CID 616194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).