3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one

C11H15NO — CID 137444693

IUPAC3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one
SMILESC/C=C\C(=C/C)NC1=CC(=O)CC1
InChIInChI=1S/C11H15NO/c1-3-5-9(4-2)12-10-6-7-11(13)8-10/h3-5,8,12H,6-7H2,1-2H3/b5-3-,9-4+
InChIKeyOOFYSKNAZSBEFV-LWUTYWFWSA-N
MW177.25 g/mol
LogP2.30
Rot. Bonds3

About 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one

3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one (PubChem CID 137444693) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one
PubChem CID137444693
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one
SMILESC/C=C\C(=C/C)NC1=CC(=O)CC1
InChIInChI=1S/C11H15NO/c1-3-5-9(4-2)12-10-6-7-11(13)8-10/h3-5,8,12H,6-7H2,1-2H3/b5-3-,9-4+
InChIKeyOOFYSKNAZSBEFV-LWUTYWFWSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one?
The IUPAC name of 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one (CID 137444693) is 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one?
The canonical SMILES for 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one is C/C=C\C(=C/C)NC1=CC(=O)CC1.
What is the InChIKey of 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one?
The InChIKey is OOFYSKNAZSBEFV-LWUTYWFWSA-N. The full InChI is InChI=1S/C11H15NO/c1-3-5-9(4-2)12-10-6-7-11(13)8-10/h3-5,8,12H,6-7H2,1-2H3/b5-3-,9-4+.
What are the key properties of 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one?
3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one has a molecular weight of 177.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]cyclopent-2-en-1-one is sourced from PubChem (CID 137444693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).