2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione

C28H14BrN3O7 — CID 2305973

IUPAC2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cccc(-c2nc3ccc(Br)cc3c(=O)o2)c1
InChIInChI=1S/C28H14BrN3O7/c29-16-7-10-24-23(12-16)28(35)39-25(30-24)15-3-1-4-17(11-15)31-26(33)21-9-8-20(14-22(21)27(31)34)38-19-6-2-5-18(13-19)32(36)37/h1-14H
InChIKeyJYVNPZMMAWQNDU-UHFFFAOYSA-N
MW584.34 g/mol
LogP6.12
Rot. Bonds5

About 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione

2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione (PubChem CID 2305973) has the molecular formula C28H14BrN3O7 and a molecular weight of 584.34 g/mol. Its IUPAC name is 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione
PubChem CID2305973
Molecular FormulaC28H14BrN3O7
Molecular Weight584.34 g/mol
Exact Mass583.00
IUPAC Name2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cccc(-c2nc3ccc(Br)cc3c(=O)o2)c1
InChIInChI=1S/C28H14BrN3O7/c29-16-7-10-24-23(12-16)28(35)39-25(30-24)15-3-1-4-17(11-15)31-26(33)21-9-8-20(14-22(21)27(31)34)38-19-6-2-5-18(13-19)32(36)37/h1-14H
InChIKeyJYVNPZMMAWQNDU-UHFFFAOYSA-N
XLogP6.12
TPSA132.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.34
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione (CID 2305973) is 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione is O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1c1cccc(-c2nc3ccc(Br)cc3c(=O)o2)c1.
What is the InChIKey of 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is JYVNPZMMAWQNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14BrN3O7/c29-16-7-10-24-23(12-16)28(35)39-25(30-24)15-3-1-4-17(11-15)31-26(33)21-9-8-20(14-22(21)27(31)34)38-19-6-2-5-18(13-19)32(36)37/h1-14H.
What are the key properties of 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione?
2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 584.34 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)phenyl]-5-(3-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 2305973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).