3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one

C22H17N3O5 — CID 69270953

IUPAC3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc3c(c2)NCCO3)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O5/c26-21-17-6-1-2-7-18(17)22(27,14-8-9-20-19(12-14)23-10-11-30-20)24(21)15-4-3-5-16(13-15)25(28)29/h1-9,12-13,23,27H,10-11H2
InChIKeyKQSDQPCYDSNATH-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.25
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one

3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one (PubChem CID 69270953) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one
PubChem CID69270953
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccc3c(c2)NCCO3)N1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O5/c26-21-17-6-1-2-7-18(17)22(27,14-8-9-20-19(12-14)23-10-11-30-20)24(21)15-4-3-5-16(13-15)25(28)29/h1-9,12-13,23,27H,10-11H2
InChIKeyKQSDQPCYDSNATH-UHFFFAOYSA-N
XLogP3.25
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one (CID 69270953) is 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one is O=C1c2ccccc2C(O)(c2ccc3c(c2)NCCO3)N1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one?
The InChIKey is KQSDQPCYDSNATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c26-21-17-6-1-2-7-18(17)22(27,14-8-9-20-19(12-14)23-10-11-30-20)24(21)15-4-3-5-16(13-15)25(28)29/h1-9,12-13,23,27H,10-11H2.
What are the key properties of 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one?
3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one has a molecular weight of 403.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one is sourced from PubChem (CID 69270953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).