6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one

C15H18N2O2 — CID 103075780

IUPAC6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESC#CCC(CC)NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H18N2O2/c1-3-5-12(4-2)16-9-11-6-7-14-13(8-11)17-15(18)10-19-14/h1,6-8,12,16H,4-5,9-10H2,2H3,(H,17,18)
InChIKeyWKJYQORQWISJKK-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.91
Rot. Bonds5

About 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one

6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075780) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075780
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESC#CCC(CC)NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H18N2O2/c1-3-5-12(4-2)16-9-11-6-7-14-13(8-11)17-15(18)10-19-14/h1,6-8,12,16H,4-5,9-10H2,2H3,(H,17,18)
InChIKeyWKJYQORQWISJKK-UHFFFAOYSA-N
XLogP1.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075827
6-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075706
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[[(4-methyloxan-4-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075799
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482

Frequently Asked Questions

What is the IUPAC name of 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075780) is 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one is C#CCC(CC)NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WKJYQORQWISJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-5-12(4-2)16-9-11-6-7-14-13(8-11)17-15(18)10-19-14/h1,6-8,12,16H,4-5,9-10H2,2H3,(H,17,18).
What are the key properties of 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 258.32 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(hex-5-yn-3-ylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).