4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one

C16H12N2O4 — CID 136818576

IUPAC4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one
SMILESCc1ccc(O)c(/C(=N/O)c2noc(=O)c3ccccc23)c1
InChIInChI=1S/C16H12N2O4/c1-9-6-7-13(19)12(8-9)14(17-21)15-10-4-2-3-5-11(10)16(20)22-18-15/h2-8,19,21H,1H3/b17-14-
InChIKeyLIIHUMQTUOPDLU-VKAVYKQESA-N
MW296.28 g/mol
LogP2.43
Rot. Bonds2

About 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one

4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one (PubChem CID 136818576) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one.

Molecular Properties

Compound Name4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one
PubChem CID136818576
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one
SMILESCc1ccc(O)c(/C(=N/O)c2noc(=O)c3ccccc23)c1
InChIInChI=1S/C16H12N2O4/c1-9-6-7-13(19)12(8-9)14(17-21)15-10-4-2-3-5-11(10)16(20)22-18-15/h2-8,19,21H,1H3/b17-14-
InChIKeyLIIHUMQTUOPDLU-VKAVYKQESA-N
XLogP2.43
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-dimethyl-2,3-benzoxazin-1-one
CID 23398138
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenol
CID 135641577
2-[(E)-N-hydroxy-C-[(11E)-11-hydroxyimino-11-(2-hydroxy-5-methylphenyl)undecyl]carbonimidoyl]-4-methylphenol
CID 135684564
2-(C-benzyl-N-hydroxycarbonimidoyl)-4-methylphenol
CID 3353937
1-(2-hydroxy-5-methylphenyl)-2-naphthalen-1-ylethanone
CID 155671739
2-[(Z)-N-anilino-C-phenylcarbonimidoyl]-4-methylphenol
CID 136704880
2-(carbazol-9-ylamino)-4-methylphenol
CID 10379360
4-[[(2-chlorophenyl)-(2-hydroxy-5-methylphenyl)methylidene]amino]butanoic acid
CID 3046774
2-hydroxy-N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-5-methylbenzamide
CID 43185521
4,4,4-trifluoro-3-hydroxyimino-1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 57368777
(E)-1-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 13145088
4-ethyl-2,3-benzoxazin-1-one
CID 18551274

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one?
The IUPAC name of 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one (CID 136818576) is 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one.
What is the SMILES notation for 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one?
The canonical SMILES for 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one is Cc1ccc(O)c(/C(=N/O)c2noc(=O)c3ccccc23)c1.
What is the InChIKey of 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one?
The InChIKey is LIIHUMQTUOPDLU-VKAVYKQESA-N. The full InChI is InChI=1S/C16H12N2O4/c1-9-6-7-13(19)12(8-9)14(17-21)15-10-4-2-3-5-11(10)16(20)22-18-15/h2-8,19,21H,1H3/b17-14-.
What are the key properties of 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one?
4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one has a molecular weight of 296.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-hydroxy-C-(2-hydroxy-5-methylphenyl)carbonimidoyl]-2,3-benzoxazin-1-one is sourced from PubChem (CID 136818576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).