2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide

C11H13N3O3 — CID 3221165

IUPAC2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide
SMILESCC1(C)Oc2ccc(C(=O)NN)cc2NC1=O
InChIInChI=1S/C11H13N3O3/c1-11(2)10(16)13-7-5-6(9(15)14-12)3-4-8(7)17-11/h3-5H,12H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyMQOYHPTXJMQLBG-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.40
Rot. Bonds1

About 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide

2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide (PubChem CID 3221165) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide
PubChem CID3221165
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide
SMILESCC1(C)Oc2ccc(C(=O)NN)cc2NC1=O
InChIInChI=1S/C11H13N3O3/c1-11(2)10(16)13-7-5-6(9(15)14-12)3-4-8(7)17-11/h3-5H,12H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyMQOYHPTXJMQLBG-UHFFFAOYSA-N
XLogP0.40
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide?
The IUPAC name of 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide (CID 3221165) is 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide.
What is the SMILES notation for 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide?
The canonical SMILES for 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide is CC1(C)Oc2ccc(C(=O)NN)cc2NC1=O.
What is the InChIKey of 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide?
The InChIKey is MQOYHPTXJMQLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-11(2)10(16)13-7-5-6(9(15)14-12)3-4-8(7)17-11/h3-5H,12H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide?
2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide has a molecular weight of 235.24 g/mol, XLogP of 0.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide is sourced from PubChem (CID 3221165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).