6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

C22H17N3O4 — CID 67044610

IUPAC6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESNc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C22H17N3O4/c23-14-4-3-5-15(11-14)25-21(27)16-6-1-2-7-17(16)22(25,28)13-8-9-19-18(10-13)24-20(26)12-29-19/h1-11,28H,12,23H2,(H,24,26)
InChIKeyRWJGXHSKKVZYLI-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.45
Rot. Bonds2

About 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 67044610) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID67044610
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESNc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C22H17N3O4/c23-14-4-3-5-15(11-14)25-21(27)16-6-1-2-7-17(16)22(25,28)13-8-9-19-18(10-13)24-20(26)12-29-19/h1-11,28H,12,23H2,(H,24,26)
InChIKeyRWJGXHSKKVZYLI-UHFFFAOYSA-N
XLogP2.45
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 67044610) is 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is Nc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RWJGXHSKKVZYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c23-14-4-3-5-15(11-14)25-21(27)16-6-1-2-7-17(16)22(25,28)13-8-9-19-18(10-13)24-20(26)12-29-19/h1-11,28H,12,23H2,(H,24,26).
What are the key properties of 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 387.40 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67044610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).