1-tert-butyl-2-methylidene-1,3-diazinan-4-one

C9H16N2O — CID 76708938

IUPAC1-tert-butyl-2-methylidene-1,3-diazinan-4-one
SMILESC=C1NC(=O)CCN1C(C)(C)C
InChIInChI=1S/C9H16N2O/c1-7-10-8(12)5-6-11(7)9(2,3)4/h1,5-6H2,2-4H3,(H,10,12)
InChIKeyNLRWVQKHNIQEGS-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.08
Rot. Bonds

About 1-tert-butyl-2-methylidene-1,3-diazinan-4-one

1-tert-butyl-2-methylidene-1,3-diazinan-4-one (PubChem CID 76708938) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-tert-butyl-2-methylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-tert-butyl-2-methylidene-1,3-diazinan-4-one
PubChem CID76708938
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-tert-butyl-2-methylidene-1,3-diazinan-4-one
SMILESC=C1NC(=O)CCN1C(C)(C)C
InChIInChI=1S/C9H16N2O/c1-7-10-8(12)5-6-11(7)9(2,3)4/h1,5-6H2,2-4H3,(H,10,12)
InChIKeyNLRWVQKHNIQEGS-UHFFFAOYSA-N
XLogP1.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylidene-1,3-diazinan-4-one?
The IUPAC name of 1-tert-butyl-2-methylidene-1,3-diazinan-4-one (CID 76708938) is 1-tert-butyl-2-methylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1-tert-butyl-2-methylidene-1,3-diazinan-4-one?
The canonical SMILES for 1-tert-butyl-2-methylidene-1,3-diazinan-4-one is C=C1NC(=O)CCN1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methylidene-1,3-diazinan-4-one?
The InChIKey is NLRWVQKHNIQEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7-10-8(12)5-6-11(7)9(2,3)4/h1,5-6H2,2-4H3,(H,10,12).
What are the key properties of 1-tert-butyl-2-methylidene-1,3-diazinan-4-one?
1-tert-butyl-2-methylidene-1,3-diazinan-4-one has a molecular weight of 168.24 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methylidene-1,3-diazinan-4-one is sourced from PubChem (CID 76708938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).