6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

C22H16ClN3O4 — CID 11517405

IUPAC6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESNc1cc(Cl)cc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C22H16ClN3O4/c23-13-8-14(24)10-15(9-13)26-21(28)16-3-1-2-4-17(16)22(26,29)12-5-6-19-18(7-12)25-20(27)11-30-19/h1-10,29H,11,24H2,(H,25,27)
InChIKeyLMJWLZOUEZKFHO-UHFFFAOYSA-N
MW421.84 g/mol
LogP3.11
Rot. Bonds2

About 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 11517405) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID11517405
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESNc1cc(Cl)cc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C22H16ClN3O4/c23-13-8-14(24)10-15(9-13)26-21(28)16-3-1-2-4-17(16)22(26,29)12-5-6-19-18(7-12)25-20(27)11-30-19/h1-10,29H,11,24H2,(H,25,27)
InChIKeyLMJWLZOUEZKFHO-UHFFFAOYSA-N
XLogP3.11
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 11596947
6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one
CID 11696029
6-[2-[(2-chlorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242374
6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242391
6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242393
6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242394
6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242395
6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242396
6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242415
6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242416
6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242417
6-[2-(2-aminophenyl)-1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 25242420

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 11517405) is 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is Nc1cc(Cl)cc(N2C(=O)c3ccccc3C2(O)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LMJWLZOUEZKFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c23-13-8-14(24)10-15(9-13)26-21(28)16-3-1-2-4-17(16)22(26,29)12-5-6-19-18(7-12)25-20(27)11-30-19/h1-10,29H,11,24H2,(H,25,27).
What are the key properties of 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 421.84 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11517405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).