ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

C19H16N2O6 — CID 21490821

IUPACethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)16-14-8-3-4-9-15(14)17(22)20(18(16)23)11-12-6-5-7-13(10-12)21(25)26/h3-10,16H,2,11H2,1H3
InChIKeyFTKIMNWOHUPCDL-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.42
Rot. Bonds5

About ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 21490821) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID21490821
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Nameethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21
InChIInChI=1S/C19H16N2O6/c1-2-27-19(24)16-14-8-3-4-9-15(14)17(22)20(18(16)23)11-12-6-5-7-13(10-12)21(25)26/h3-10,16H,2,11H2,1H3
InChIKeyFTKIMNWOHUPCDL-UHFFFAOYSA-N
XLogP2.42
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate 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 ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 21490821) is ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is FTKIMNWOHUPCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-27-19(24)16-14-8-3-4-9-15(14)17(22)20(18(16)23)11-12-6-5-7-13(10-12)21(25)26/h3-10,16H,2,11H2,1H3.
What are the key properties of ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 21490821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).