methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate

C20H17N3O7 — CID 12005403

IUPACmethyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H17N3O7/c1-29-20(26)12-2-4-13(5-3-12)22-18(24)14-10-16(21-6-8-30-9-7-21)17(23(27)28)11-15(14)19(22)25/h2-5,10-11H,6-9H2,1H3
InChIKeyJZVUVBAZYCGKGR-UHFFFAOYSA-N
MW411.37 g/mol
LogP2.02
Rot. Bonds4

About methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate

methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 12005403) has the molecular formula C20H17N3O7 and a molecular weight of 411.37 g/mol. Its IUPAC name is methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID12005403
Molecular FormulaC20H17N3O7
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC Namemethyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H17N3O7/c1-29-20(26)12-2-4-13(5-3-12)22-18(24)14-10-16(21-6-8-30-9-7-21)17(23(27)28)11-15(14)19(22)25/h2-5,10-11H,6-9H2,1H3
InChIKeyJZVUVBAZYCGKGR-UHFFFAOYSA-N
XLogP2.02
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate 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 methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 12005403) is methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate is COC(=O)c1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is JZVUVBAZYCGKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O7/c1-29-20(26)12-2-4-13(5-3-12)22-18(24)14-10-16(21-6-8-30-9-7-21)17(23(27)28)11-15(14)19(22)25/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate?
methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 411.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-morpholin-4-yl-6-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 12005403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).