6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one

C10H10N2O3 — CID 45286055

IUPAC6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
SMILESC/C(=N\O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H10N2O3/c1-6(12-14)7-2-3-9-8(4-7)11-10(13)5-15-9/h2-4,14H,5H2,1H3,(H,11,13)/b12-6+
InChIKeyJPFVCHWGLZNTHF-WUXMJOGZSA-N
MW206.20 g/mol
LogP1.22
Rot. Bonds1

About 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one

6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 45286055) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
PubChem CID45286055
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
SMILESC/C(=N\O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H10N2O3/c1-6(12-14)7-2-3-9-8(4-7)11-10(13)5-15-9/h2-4,14H,5H2,1H3,(H,11,13)/b12-6+
InChIKeyJPFVCHWGLZNTHF-WUXMJOGZSA-N
XLogP1.22
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
CID 9211787
methyl N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboximidothioate
CID 116828018
6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211664
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211607
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
2,5-dichloro-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzamide
CID 9233411
2-anilino-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035563
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one (CID 45286055) is 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one is C/C(=N\O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JPFVCHWGLZNTHF-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-6(12-14)7-2-3-9-8(4-7)11-10(13)5-15-9/h2-4,14H,5H2,1H3,(H,11,13)/b12-6+.
What are the key properties of 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one?
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 206.20 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45286055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).