[1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate

C30H32BrNO7 — CID 172972902

About [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate

[1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate (PubChem CID 172972902) has the molecular formula C30H32BrNO7 and a molecular weight of 598.49 g/mol. Its IUPAC name is [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate
• PubChem CID: 172972902
• Molecular Formula: C30H32BrNO7
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.14
• IUPAC Name: [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate
• SMILES: C=C(C)C(=O)OCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)C(C)(C)c2ccc(OC(=O)C(C)(C)Br)cc2C1(C)C
• InChI: InChI=1S/C30H32BrNO7/c1-17(2)25(33)37-16-19-14-20(32(35)36)13-18-11-12-30(39-24(18)19)27(3,4)22-10-9-21(15-23(22)28(30,5)6)38-26(34)29(7,8)31/h9-15H,1,16H2,2-8H3
• InChIKey: LMLRXZZPEAFVAL-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 104.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate?

The IUPAC name of [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate (CID 172972902) is [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate.

What is the SMILES notation for [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate?

The canonical SMILES for [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate is C=C(C)C(=O)OCc1cc([N+](=O)[O-])cc2c1OC1(C=C2)C(C)(C)c2ccc(OC(=O)C(C)(C)Br)cc2C1(C)C.

What is the InChIKey of [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate?

The InChIKey is LMLRXZZPEAFVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrNO7/c1-17(2)25(33)37-16-19-14-20(32(35)36)13-18-11-12-30(39-24(18)19)27(3,4)22-10-9-21(15-23(22)28(30,5)6)38-26(34)29(7,8)31/h9-15H,1,16H2,2-8H3.

What are the key properties of [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate?

[1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate has a molecular weight of 598.49 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1',1',3',3'-tetramethyl-8-(2-methylprop-2-enoyloxymethyl)-6-nitrospiro[chromene-2,2'-indene]-5'-yl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 172972902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).