3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one

C16H10N2O4 — CID 135403431

IUPAC3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
SMILESO=C1C(/C=N/c2ccc([N+](=O)[O-])cc2)=C(O)c2ccccc21
InChIInChI=1S/C16H10N2O4/c19-15-12-3-1-2-4-13(12)16(20)14(15)9-17-10-5-7-11(8-6-10)18(21)22/h1-9,19H/b17-9+
InChIKeyGNEWVVLJJJPDTM-RQZCQDPDSA-N
MW294.27 g/mol
LogP3.46
Rot. Bonds3

About 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one

3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one (PubChem CID 135403431) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
PubChem CID135403431
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
SMILESO=C1C(/C=N/c2ccc([N+](=O)[O-])cc2)=C(O)c2ccccc21
InChIInChI=1S/C16H10N2O4/c19-15-12-3-1-2-4-13(12)16(20)14(15)9-17-10-5-7-11(8-6-10)18(21)22/h1-9,19H/b17-9+
InChIKeyGNEWVVLJJJPDTM-RQZCQDPDSA-N
XLogP3.46
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one (CID 135403431) is 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one is O=C1C(/C=N/c2ccc([N+](=O)[O-])cc2)=C(O)c2ccccc21.
What is the InChIKey of 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one?
The InChIKey is GNEWVVLJJJPDTM-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-15-12-3-1-2-4-13(12)16(20)14(15)9-17-10-5-7-11(8-6-10)18(21)22/h1-9,19H/b17-9+.
What are the key properties of 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one?
3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one has a molecular weight of 294.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one is sourced from PubChem (CID 135403431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).