(3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one

C16H25NO — CID 174117694

IUPAC(3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one
SMILESCC(C)C1=C/C(C(C)C)=C(/C(C)C)C(=O)NC=C1
InChIInChI=1S/C16H25NO/c1-10(2)13-7-8-17-16(18)15(12(5)6)14(9-13)11(3)4/h7-12H,1-6H3,(H,17,18)
InChIKeyBJIWFOSDELQBLY-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.82
Rot. Bonds3

About (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one

(3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one (PubChem CID 174117694) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one.

Molecular Properties

Compound Name(3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one
PubChem CID174117694
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one
SMILESCC(C)C1=C/C(C(C)C)=C(/C(C)C)C(=O)NC=C1
InChIInChI=1S/C16H25NO/c1-10(2)13-7-8-17-16(18)15(12(5)6)14(9-13)11(3)4/h7-12H,1-6H3,(H,17,18)
InChIKeyBJIWFOSDELQBLY-UHFFFAOYSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one?
The IUPAC name of (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one (CID 174117694) is (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one.
What is the SMILES notation for (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one?
The canonical SMILES for (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one is CC(C)C1=C/C(C(C)C)=C(/C(C)C)C(=O)NC=C1.
What is the InChIKey of (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one?
The InChIKey is BJIWFOSDELQBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-10(2)13-7-8-17-16(18)15(12(5)6)14(9-13)11(3)4/h7-12H,1-6H3,(H,17,18).
What are the key properties of (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one?
(3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one has a molecular weight of 247.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3,4,6-tri(propan-2-yl)-1H-azocin-2-one is sourced from PubChem (CID 174117694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).