4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile

C18H17N3O2 — CID 11312834

IUPAC4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile
SMILESCN1C(=O)OC(C)(C)c2cc(Nc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C18H17N3O2/c1-18(2)15-10-14(8-9-16(15)21(3)17(22)23-18)20-13-6-4-12(11-19)5-7-13/h4-10,20H,1-3H3
InChIKeyFYDQJKMREQCNOK-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.12
Rot. Bonds2

About 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile

4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile (PubChem CID 11312834) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile
PubChem CID11312834
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile
SMILESCN1C(=O)OC(C)(C)c2cc(Nc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C18H17N3O2/c1-18(2)15-10-14(8-9-16(15)21(3)17(22)23-18)20-13-6-4-12(11-19)5-7-13/h4-10,20H,1-3H3
InChIKeyFYDQJKMREQCNOK-UHFFFAOYSA-N
XLogP4.12
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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6-amino-4,4-dimethyl-1-propyl-3,1-benzoxazin-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile?
The IUPAC name of 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile (CID 11312834) is 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile?
The canonical SMILES for 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile is CN1C(=O)OC(C)(C)c2cc(Nc3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile?
The InChIKey is FYDQJKMREQCNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-18(2)15-10-14(8-9-16(15)21(3)17(22)23-18)20-13-6-4-12(11-19)5-7-13/h4-10,20H,1-3H3.
What are the key properties of 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile?
4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile has a molecular weight of 307.35 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4,4-trimethyl-2-oxo-3,1-benzoxazin-6-yl)amino]benzonitrile is sourced from PubChem (CID 11312834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).