4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione

C18H11N3O7 — CID 27264089

IUPAC4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione
SMILESO=C1COc2ccc(C(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2N1
InChIInChI=1S/C18H11N3O7/c22-13(9-4-5-14-11(6-9)19-15(23)8-28-14)7-20-17(24)10-2-1-3-12(21(26)27)16(10)18(20)25/h1-6H,7-8H2,(H,19,23)
InChIKeySFCIXVYAXOTPNU-UHFFFAOYSA-N
MW381.30 g/mol
LogP1.40
Rot. Bonds4

About 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione

4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione (PubChem CID 27264089) has the molecular formula C18H11N3O7 and a molecular weight of 381.30 g/mol. Its IUPAC name is 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione
PubChem CID27264089
Molecular FormulaC18H11N3O7
Molecular Weight381.30 g/mol
Exact Mass381.06
IUPAC Name4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione
SMILESO=C1COc2ccc(C(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2N1
InChIInChI=1S/C18H11N3O7/c22-13(9-4-5-14-11(6-9)19-15(23)8-28-14)7-20-17(24)10-2-1-3-12(21(26)27)16(10)18(20)25/h1-6H,7-8H2,(H,19,23)
InChIKeySFCIXVYAXOTPNU-UHFFFAOYSA-N
XLogP1.40
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
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'}

Analyze 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563739
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563569
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55452265
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
2-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 4827018
3'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 43000888
methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
CID 30122529
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione (CID 27264089) is 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione is O=C1COc2ccc(C(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2N1.
What is the InChIKey of 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione?
The InChIKey is SFCIXVYAXOTPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O7/c22-13(9-4-5-14-11(6-9)19-15(23)8-28-14)7-20-17(24)10-2-1-3-12(21(26)27)16(10)18(20)25/h1-6H,7-8H2,(H,19,23).
What are the key properties of 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione?
4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione has a molecular weight of 381.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 27264089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).