(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline

C28H37N5O10 — CID 158867482

About (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline

(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline (PubChem CID 158867482) has the molecular formula C28H37N5O10 and a molecular weight of 603.63 g/mol. Its IUPAC name is (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline.

Molecular Properties

• Compound Name: (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline
• PubChem CID: 158867482
• Molecular Formula: C28H37N5O10
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.25
• IUPAC Name: (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline
• SMILES: CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.CCCCN(CC)c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
• InChI: InChI=1S/C15H18N2O6.C13H19N3O4/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3;1-4-6-7-14(5-2)13-11(15(17)18)8-10(3)9-12(13)16(19)20/h6-8,10H,5H2,1-4H3;8-9H,4-7H2,1-3H3
• InChIKey: JBKPUYAGFOPEDA-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 202.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline?

The IUPAC name of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline (CID 158867482) is (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline.

What is the SMILES notation for (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline?

The canonical SMILES for (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.CCCCN(CC)c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-].

What is the InChIKey of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline?

The InChIKey is JBKPUYAGFOPEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6.C13H19N3O4/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3;1-4-6-7-14(5-2)13-11(15(17)18)8-10(3)9-12(13)16(19)20/h6-8,10H,5H2,1-4H3;8-9H,4-7H2,1-3H3.

What are the key properties of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline?

(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline has a molecular weight of 603.63 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline is sourced from PubChem (CID 158867482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).