3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile

C14H17N3O2 — CID 116909945

IUPAC3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESCC1Oc2ccc(C(CC#N)N(C)C)cc2NC1=O
InChIInChI=1S/C14H17N3O2/c1-9-14(18)16-11-8-10(4-5-13(11)19-9)12(6-7-15)17(2)3/h4-5,8-9,12H,6H2,1-3H3,(H,16,18)
InChIKeyPPSAAASSTDAWMP-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.92
Rot. Bonds3

About 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile

3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (PubChem CID 116909945) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
PubChem CID116909945
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
SMILESCC1Oc2ccc(C(CC#N)N(C)C)cc2NC1=O
InChIInChI=1S/C14H17N3O2/c1-9-14(18)16-11-8-10(4-5-13(11)19-9)12(6-7-15)17(2)3/h4-5,8-9,12H,6H2,1-3H3,(H,16,18)
InChIKeyPPSAAASSTDAWMP-UHFFFAOYSA-N
XLogP1.92
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The IUPAC name of 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile (CID 116909945) is 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile.
What is the SMILES notation for 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The canonical SMILES for 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is CC1Oc2ccc(C(CC#N)N(C)C)cc2NC1=O.
What is the InChIKey of 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
The InChIKey is PPSAAASSTDAWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-14(18)16-11-8-10(4-5-13(11)19-9)12(6-7-15)17(2)3/h4-5,8-9,12H,6H2,1-3H3,(H,16,18).
What are the key properties of 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile?
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile has a molecular weight of 259.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile is sourced from PubChem (CID 116909945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).