(1Z,4Z)-1-aminohexa-1,4-dien-3-one

C6H9NO — CID 143438957

IUPAC(1Z,4Z)-1-aminohexa-1,4-dien-3-one
SMILESC/C=C\C(=O)/C=C\N
InChIInChI=1S/C6H9NO/c1-2-3-6(8)4-5-7/h2-5H,7H2,1H3/b3-2-,5-4-
InChIKeyUJSZHMDHVUGUJX-LDIADDGTSA-N
MW111.14 g/mol
LogP0.60
Rot. Bonds2

About (1Z,4Z)-1-aminohexa-1,4-dien-3-one

(1Z,4Z)-1-aminohexa-1,4-dien-3-one (PubChem CID 143438957) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (1Z,4Z)-1-aminohexa-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z,4Z)-1-aminohexa-1,4-dien-3-one
PubChem CID143438957
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(1Z,4Z)-1-aminohexa-1,4-dien-3-one
SMILESC/C=C\C(=O)/C=C\N
InChIInChI=1S/C6H9NO/c1-2-3-6(8)4-5-7/h2-5H,7H2,1H3/b3-2-,5-4-
InChIKeyUJSZHMDHVUGUJX-LDIADDGTSA-N
XLogP0.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 54179619
4-oxohepta-2,5-dienoic acid
CID 54093333
(E)-but-2-enamide;ethane
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(Z)-but-2-enamide;(E)-but-2-enamide;methane
CID 163931576
(E)-but-2-enoic acid
CID 637090
(E)-3-aminoprop-2-enoic acid
CID 10148985
pent-3-en-2-one
CID 12248
(Z)-1-aminopent-3-en-2-one
CID 143495154
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
(Z)-3-aminoprop-2-enoyl iodide
CID 163526607
3-amino-1-silylprop-2-en-1-one
CID 154481802

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z)-1-aminohexa-1,4-dien-3-one?
The IUPAC name of (1Z,4Z)-1-aminohexa-1,4-dien-3-one (CID 143438957) is (1Z,4Z)-1-aminohexa-1,4-dien-3-one.
What is the SMILES notation for (1Z,4Z)-1-aminohexa-1,4-dien-3-one?
The canonical SMILES for (1Z,4Z)-1-aminohexa-1,4-dien-3-one is C/C=C\C(=O)/C=C\N.
What is the InChIKey of (1Z,4Z)-1-aminohexa-1,4-dien-3-one?
The InChIKey is UJSZHMDHVUGUJX-LDIADDGTSA-N. The full InChI is InChI=1S/C6H9NO/c1-2-3-6(8)4-5-7/h2-5H,7H2,1H3/b3-2-,5-4-.
What are the key properties of (1Z,4Z)-1-aminohexa-1,4-dien-3-one?
(1Z,4Z)-1-aminohexa-1,4-dien-3-one has a molecular weight of 111.14 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z)-1-aminohexa-1,4-dien-3-one is sourced from PubChem (CID 143438957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).