8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one

C18H20N2O2 — CID 102008720

IUPAC8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CC#CC#CC(C)(C)C)c1cccc2c1OCC(=O)N2
InChIInChI=1S/C18H20N2O2/c1-18(2,3)11-6-5-7-12-20(4)15-10-8-9-14-17(15)22-13-16(21)19-14/h8-10H,12-13H2,1-4H3,(H,19,21)
InChIKeyJXKYUXXRAJKNAS-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.51
Rot. Bonds2

About 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one

8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 102008720) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID102008720
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CC#CC#CC(C)(C)C)c1cccc2c1OCC(=O)N2
InChIInChI=1S/C18H20N2O2/c1-18(2,3)11-6-5-7-12-20(4)15-10-8-9-14-17(15)22-13-16(21)19-14/h8-10H,12-13H2,1-4H3,(H,19,21)
InChIKeyJXKYUXXRAJKNAS-UHFFFAOYSA-N
XLogP2.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one (CID 102008720) is 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one is CN(CC#CC#CC(C)(C)C)c1cccc2c1OCC(=O)N2.
What is the InChIKey of 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is JXKYUXXRAJKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-18(2,3)11-6-5-7-12-20(4)15-10-8-9-14-17(15)22-13-16(21)19-14/h8-10H,12-13H2,1-4H3,(H,19,21).
What are the key properties of 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 296.37 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 102008720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).