2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione

C17H9ClN2O4 — CID 742604

IUPAC2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2cc(Cl)ccc2c(=O)o1
InChIInChI=1S/C17H9ClN2O4/c18-9-5-6-12-13(7-9)19-14(24-17(12)23)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2
InChIKeyPIBACOQSTTYEDM-UHFFFAOYSA-N
MW340.72 g/mol
LogP2.64
Rot. Bonds2

About 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione

2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 742604) has the molecular formula C17H9ClN2O4 and a molecular weight of 340.72 g/mol. Its IUPAC name is 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID742604
Molecular FormulaC17H9ClN2O4
Molecular Weight340.72 g/mol
Exact Mass340.03
IUPAC Name2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1nc2cc(Cl)ccc2c(=O)o1
InChIInChI=1S/C17H9ClN2O4/c18-9-5-6-12-13(7-9)19-14(24-17(12)23)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2
InChIKeyPIBACOQSTTYEDM-UHFFFAOYSA-N
XLogP2.64
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione (CID 742604) is 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1nc2cc(Cl)ccc2c(=O)o1.
What is the InChIKey of 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is PIBACOQSTTYEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O4/c18-9-5-6-12-13(7-9)19-14(24-17(12)23)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2.
What are the key properties of 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 340.72 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 742604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).