2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile

C15H18N2O3 — CID 75483091

IUPAC2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile
SMILESCC(C)(C#N)CCCOc1cccc2c1NC(=O)CO2
InChIInChI=1S/C15H18N2O3/c1-15(2,10-16)7-4-8-19-11-5-3-6-12-14(11)17-13(18)9-20-12/h3,5-6H,4,7-9H2,1-2H3,(H,17,18)
InChIKeyQEFCTNVQDSFRES-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.73
Rot. Bonds5

About 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile

2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile (PubChem CID 75483091) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile
PubChem CID75483091
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile
SMILESCC(C)(C#N)CCCOc1cccc2c1NC(=O)CO2
InChIInChI=1S/C15H18N2O3/c1-15(2,10-16)7-4-8-19-11-5-3-6-12-14(11)17-13(18)9-20-12/h3,5-6H,4,7-9H2,1-2H3,(H,17,18)
InChIKeyQEFCTNVQDSFRES-UHFFFAOYSA-N
XLogP2.73
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile (CID 75483091) is 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile is CC(C)(C#N)CCCOc1cccc2c1NC(=O)CO2.
What is the InChIKey of 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile?
The InChIKey is QEFCTNVQDSFRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,10-16)7-4-8-19-11-5-3-6-12-14(11)17-13(18)9-20-12/h3,5-6H,4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile?
2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile has a molecular weight of 274.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxy]pentanenitrile is sourced from PubChem (CID 75483091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).