1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one

C11H16N2O — CID 142084246

IUPAC1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one
SMILESC=C/C(=C\C=N\C)N1CCC(=O)CC1
InChIInChI=1S/C11H16N2O/c1-3-10(4-7-12-2)13-8-5-11(14)6-9-13/h3-4,7H,1,5-6,8-9H2,2H3/b10-4+,12-7+
InChIKeyYSAPPQFHWSWIHD-CMLRWQBOSA-N
MW192.26 g/mol
LogP1.42
Rot. Bonds3

About 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one

1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one (PubChem CID 142084246) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one
PubChem CID142084246
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one
SMILESC=C/C(=C\C=N\C)N1CCC(=O)CC1
InChIInChI=1S/C11H16N2O/c1-3-10(4-7-12-2)13-8-5-11(14)6-9-13/h3-4,7H,1,5-6,8-9H2,2H3/b10-4+,12-7+
InChIKeyYSAPPQFHWSWIHD-CMLRWQBOSA-N
XLogP1.42
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one?
The IUPAC name of 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one (CID 142084246) is 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one.
What is the SMILES notation for 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one?
The canonical SMILES for 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one is C=C/C(=C\C=N\C)N1CCC(=O)CC1.
What is the InChIKey of 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one?
The InChIKey is YSAPPQFHWSWIHD-CMLRWQBOSA-N. The full InChI is InChI=1S/C11H16N2O/c1-3-10(4-7-12-2)13-8-5-11(14)6-9-13/h3-4,7H,1,5-6,8-9H2,2H3/b10-4+,12-7+.
What are the key properties of 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one?
1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one has a molecular weight of 192.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-5-methyliminopenta-1,3-dien-3-yl]piperidin-4-one is sourced from PubChem (CID 142084246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).