2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide

C12H15N3O4 — CID 82338257

IUPAC2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
SMILESCC1Oc2ccc(CO)cc2N(CC(=O)NN)C1=O
InChIInChI=1S/C12H15N3O4/c1-7-12(18)15(5-11(17)14-13)9-4-8(6-16)2-3-10(9)19-7/h2-4,7,16H,5-6,13H2,1H3,(H,14,17)
InChIKeyPFGYQOIMKBPCQH-UHFFFAOYSA-N
MW265.27 g/mol
LogP-0.72
Rot. Bonds3

About 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide

2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide (PubChem CID 82338257) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
PubChem CID82338257
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
SMILESCC1Oc2ccc(CO)cc2N(CC(=O)NN)C1=O
InChIInChI=1S/C12H15N3O4/c1-7-12(18)15(5-11(17)14-13)9-4-8(6-16)2-3-10(9)19-7/h2-4,7,16H,5-6,13H2,1H3,(H,14,17)
InChIKeyPFGYQOIMKBPCQH-UHFFFAOYSA-N
XLogP-0.72
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
CID 82338293
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
2-(8-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 82018879
4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338290
4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338297
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 82345925
ethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338897
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338367
N-cyclopropyl-2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051566

Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide?
The IUPAC name of 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide (CID 82338257) is 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide.
What is the SMILES notation for 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide?
The canonical SMILES for 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide is CC1Oc2ccc(CO)cc2N(CC(=O)NN)C1=O.
What is the InChIKey of 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide?
The InChIKey is PFGYQOIMKBPCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-7-12(18)15(5-11(17)14-13)9-4-8(6-16)2-3-10(9)19-7/h2-4,7,16H,5-6,13H2,1H3,(H,14,17).
What are the key properties of 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide?
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide has a molecular weight of 265.27 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide is sourced from PubChem (CID 82338257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).