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

C17H12N2O5 — CID 135403666

IUPAC3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O5/c1-24-15-8-10(19(22)23)6-7-14(15)18-9-13-16(20)11-4-2-3-5-12(11)17(13)21/h2-9,20H,1H3/b18-9+
InChIKeyQGYFJMQNMYPFPU-GIJQJNRQSA-N
MW324.29 g/mol
LogP3.47
Rot. Bonds4

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

3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one (PubChem CID 135403666) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one
PubChem CID135403666
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1/N=C/C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H12N2O5/c1-24-15-8-10(19(22)23)6-7-14(15)18-9-13-16(20)11-4-2-3-5-12(11)17(13)21/h2-9,20H,1H3/b18-9+
InChIKeyQGYFJMQNMYPFPU-GIJQJNRQSA-N
XLogP3.47
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one (CID 135403666) is 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one is COc1cc([N+](=O)[O-])ccc1/N=C/C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one?
The InChIKey is QGYFJMQNMYPFPU-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-24-15-8-10(19(22)23)6-7-14(15)18-9-13-16(20)11-4-2-3-5-12(11)17(13)21/h2-9,20H,1H3/b18-9+.
What are the key properties of 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one?
3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one has a molecular weight of 324.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]inden-1-one is sourced from PubChem (CID 135403666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).