3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one

C34H36BrN3O8 — CID 157328479

About 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one

3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one (PubChem CID 157328479) has the molecular formula C34H36BrN3O8 and a molecular weight of 694.58 g/mol. Its IUPAC name is 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one
• PubChem CID: 157328479
• Molecular Formula: C34H36BrN3O8
• Molecular Weight: 694.58 g/mol
• Exact Mass: 693.17
• IUPAC Name: 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one
• SMILES: Cn1cccc(C2c3cc(Br)ccc3OC(C)(C)C2O)c1=O.Cn1cccc(C2c3cc([N+](=O)[O-])ccc3OC(C)(C)C2O)c1=O
• InChI: InChI=1S/C17H18BrNO3.C17H18N2O5/c1-17(2)15(20)14(11-5-4-8-19(3)16(11)21)12-9-10(18)6-7-13(12)22-17;1-17(2)15(20)14(11-5-4-8-18(3)16(11)21)12-9-10(19(22)23)6-7-13(12)24-17/h4-9,14-15,20H,1-3H3;4-9,14-15,20H,1-3H3
• InChIKey: BEZTZECSQYRPQC-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 146.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one?

The IUPAC name of 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one (CID 157328479) is 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one.

What is the SMILES notation for 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one?

The canonical SMILES for 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one is Cn1cccc(C2c3cc(Br)ccc3OC(C)(C)C2O)c1=O.Cn1cccc(C2c3cc([N+](=O)[O-])ccc3OC(C)(C)C2O)c1=O.

What is the InChIKey of 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one?

The InChIKey is BEZTZECSQYRPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3.C17H18N2O5/c1-17(2)15(20)14(11-5-4-8-19(3)16(11)21)12-9-10(18)6-7-13(12)22-17;1-17(2)15(20)14(11-5-4-8-18(3)16(11)21)12-9-10(19(22)23)6-7-13(12)24-17/h4-9,14-15,20H,1-3H3;4-9,14-15,20H,1-3H3.

What are the key properties of 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one?

3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one has a molecular weight of 694.58 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-bromo-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one;3-(3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl)-1-methylpyridin-2-one is sourced from PubChem (CID 157328479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).