2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione

C16H9NO5 — CID 717407

IUPAC2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)c2ccccc21
InChIInChI=1S/C16H9NO5/c18-14-6-5-9(8-13(14)17(21)22)7-12-15(19)10-3-1-2-4-11(10)16(12)20/h1-8,18H
InChIKeyDNIHIVDMRMUGIG-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.76
Rot. Bonds2

About 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione

2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione (PubChem CID 717407) has the molecular formula C16H9NO5 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione
PubChem CID717407
Molecular FormulaC16H9NO5
Molecular Weight295.25 g/mol
Exact Mass295.05
IUPAC Name2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)c2ccccc21
InChIInChI=1S/C16H9NO5/c18-14-6-5-9(8-13(14)17(21)22)7-12-15(19)10-3-1-2-4-11(10)16(12)20/h1-8,18H
InChIKeyDNIHIVDMRMUGIG-UHFFFAOYSA-N
XLogP2.76
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione (CID 717407) is 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione is O=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione?
The InChIKey is DNIHIVDMRMUGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO5/c18-14-6-5-9(8-13(14)17(21)22)7-12-15(19)10-3-1-2-4-11(10)16(12)20/h1-8,18H.
What are the key properties of 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione?
2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione has a molecular weight of 295.25 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-nitrophenyl)methylidene]indene-1,3-dione is sourced from PubChem (CID 717407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).