methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate

C15H13N3O10 — CID 168540750

About methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate

methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate (PubChem CID 168540750) has the molecular formula C15H13N3O10 and a molecular weight of 395.28 g/mol. Its IUPAC name is methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
• PubChem CID: 168540750
• Molecular Formula: C15H13N3O10
• Molecular Weight: 395.28 g/mol
• Exact Mass: 395.06
• IUPAC Name: methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate
• SMILES: COC(=O)c1cc([N+](=O)[O-])c(NC=C2C(=O)OC(C)(C)OC2=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C15H13N3O10/c1-15(2)27-13(20)8(14(21)28-15)6-16-11-9(17(22)23)4-7(12(19)26-3)5-10(11)18(24)25/h4-6,16H,1-3H3
• InChIKey: RUOVGEROUJIJQJ-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 177.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.28
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate?

The IUPAC name of methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate (CID 168540750) is methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate.

What is the SMILES notation for methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate?

The canonical SMILES for methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(NC=C2C(=O)OC(C)(C)OC2=O)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate?

The InChIKey is RUOVGEROUJIJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O10/c1-15(2)27-13(20)8(14(21)28-15)6-16-11-9(17(22)23)4-7(12(19)26-3)5-10(11)18(24)25/h4-6,16H,1-3H3.

What are the key properties of methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate?

methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate has a molecular weight of 395.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoate is sourced from PubChem (CID 168540750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).