2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid

C23H21BrN4O6 — CID 126323651

About 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid (PubChem CID 126323651) has the molecular formula C23H21BrN4O6 and a molecular weight of 529.35 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
• PubChem CID: 126323651
• Molecular Formula: C23H21BrN4O6
• Molecular Weight: 529.35 g/mol
• Exact Mass: 528.06
• IUPAC Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
• SMILES: O=C(O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C23H21BrN4O6/c24-16-9-10-18-17(11-16)23(31)27(22(26-18)14-5-2-1-3-6-14)25-12-15-7-4-8-19(28(32)33)21(15)34-13-20(29)30/h4,7-12,14H,1-3,5-6,13H2,(H,29,30)
• InChIKey: UPRUHGXSGZFACP-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 136.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.35
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid?

The IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid (CID 126323651) is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid?

The canonical SMILES for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid is O=C(O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-].

What is the InChIKey of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid?

The InChIKey is UPRUHGXSGZFACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O6/c24-16-9-10-18-17(11-16)23(31)27(22(26-18)14-5-2-1-3-6-14)25-12-15-7-4-8-19(28(32)33)21(15)34-13-20(29)30/h4,7-12,14H,1-3,5-6,13H2,(H,29,30).

What are the key properties of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid?

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid has a molecular weight of 529.35 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid is sourced from PubChem (CID 126323651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).