6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

C11H11N3O2 — CID 22508487

IUPAC6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2ccc(NN)cc21
InChIInChI=1S/C11H11N3O2/c1-2-5-14-9-6-8(13-12)3-4-10(9)16-7-11(14)15/h1,3-4,6,13H,5,7,12H2
InChIKeyXQAYIRQBVHIFPG-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.33
Rot. Bonds2

About 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one

6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 22508487) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID22508487
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2ccc(NN)cc21
InChIInChI=1S/C11H11N3O2/c1-2-5-14-9-6-8(13-12)3-4-10(9)16-7-11(14)15/h1,3-4,6,13H,5,7,12H2
InChIKeyXQAYIRQBVHIFPG-UHFFFAOYSA-N
XLogP0.33
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
CID 82310522
7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 58005987
6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 90429732
9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90429784
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82309965
6-amino-4-prop-2-ynylpyrido[3,2-b][1,4]oxazin-3-one
CID 83493674
7-[(4-methoxyphenyl)methylamino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 94946596
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
CID 115257791
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
CID 82309966
O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612

Frequently Asked Questions

What is the IUPAC name of 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 22508487) is 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2ccc(NN)cc21.
What is the InChIKey of 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is XQAYIRQBVHIFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-5-14-9-6-8(13-12)3-4-10(9)16-7-11(14)15/h1,3-4,6,13H,5,7,12H2.
What are the key properties of 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 217.23 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 22508487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).