2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione

C27H15N3O6 — CID 1330993

IUPAC2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc2nc(-c3cccc(N4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)c3)oc(=O)c2c1
InChIInChI=1S/C27H15N3O6/c1-14-8-10-21-20(12-14)27(33)36-24(28-21)15-4-2-5-16(13-15)29-25(31)18-7-3-6-17-22(30(34)35)11-9-19(23(17)18)26(29)32/h2-13H,1H3
InChIKeyQTPYWBLVMFCMFL-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.03
Rot. Bonds3

About 2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione

2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 1330993) has the molecular formula C27H15N3O6 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID1330993
Molecular FormulaC27H15N3O6
Molecular Weight477.43 g/mol
Exact Mass477.10
IUPAC Name2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc2nc(-c3cccc(N4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)c3)oc(=O)c2c1
InChIInChI=1S/C27H15N3O6/c1-14-8-10-21-20(12-14)27(33)36-24(28-21)15-4-2-5-16(13-15)29-25(31)18-7-3-6-17-22(30(34)35)11-9-19(23(17)18)26(29)32/h2-13H,1H3
InChIKeyQTPYWBLVMFCMFL-UHFFFAOYSA-N
XLogP5.03
TPSA123.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 1330993) is 2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione is Cc1ccc2nc(-c3cccc(N4C(=O)c5cccc6c([N+](=O)[O-])ccc(c56)C4=O)c3)oc(=O)c2c1.
What is the InChIKey of 2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is QTPYWBLVMFCMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3O6/c1-14-8-10-21-20(12-14)27(33)36-24(28-21)15-4-2-5-16(13-15)29-25(31)18-7-3-6-17-22(30(34)35)11-9-19(23(17)18)26(29)32/h2-13H,1H3.
What are the key properties of 2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 477.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methyl-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1330993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).