4-acetylhepta-2,5-dienediamide

C9H12N2O3 — CID 57261872

IUPAC4-acetylhepta-2,5-dienediamide
SMILESCC(=O)C(C=CC(N)=O)C=CC(N)=O
InChIInChI=1S/C9H12N2O3/c1-6(12)7(2-4-8(10)13)3-5-9(11)14/h2-5,7H,1H3,(H2,10,13)(H2,11,14)
InChIKeyQEBUHQZTQFTMJJ-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.73
Rot. Bonds5

About 4-acetylhepta-2,5-dienediamide

4-acetylhepta-2,5-dienediamide (PubChem CID 57261872) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-acetylhepta-2,5-dienediamide.

Molecular Properties

Compound Name4-acetylhepta-2,5-dienediamide
PubChem CID57261872
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-acetylhepta-2,5-dienediamide
SMILESCC(=O)C(C=CC(N)=O)C=CC(N)=O
InChIInChI=1S/C9H12N2O3/c1-6(12)7(2-4-8(10)13)3-5-9(11)14/h2-5,7H,1H3,(H2,10,13)(H2,11,14)
InChIKeyQEBUHQZTQFTMJJ-UHFFFAOYSA-N
XLogP-0.73
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylhepta-2,5-dienediamide
CID 54037507
4-aminopent-2-enamide
CID 90746791
(E)-4-hydroxy-4-(methylamino)but-2-enamide
CID 176557926
(E)-4-iodopent-2-enamide
CID 88928240
carbamic acid;ethane-1,1-diol
CID 175516501
acetamide;hepta-2,5-dienediamide
CID 174662620
(E)-but-2-enamide;ethane
CID 145356551
(Z)-but-2-enamide;(E)-but-2-enamide;methane
CID 163931576
bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol
CID 173054168
5-oxohex-2-enamide
CID 53395079
4-amino-3-hydroxybutan-2-one
CID 22025309
but-2-en-2-ol;urea
CID 173334764

Frequently Asked Questions

What is the IUPAC name of 4-acetylhepta-2,5-dienediamide?
The IUPAC name of 4-acetylhepta-2,5-dienediamide (CID 57261872) is 4-acetylhepta-2,5-dienediamide.
What is the SMILES notation for 4-acetylhepta-2,5-dienediamide?
The canonical SMILES for 4-acetylhepta-2,5-dienediamide is CC(=O)C(C=CC(N)=O)C=CC(N)=O.
What is the InChIKey of 4-acetylhepta-2,5-dienediamide?
The InChIKey is QEBUHQZTQFTMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(12)7(2-4-8(10)13)3-5-9(11)14/h2-5,7H,1H3,(H2,10,13)(H2,11,14).
What are the key properties of 4-acetylhepta-2,5-dienediamide?
4-acetylhepta-2,5-dienediamide has a molecular weight of 196.21 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylhepta-2,5-dienediamide is sourced from PubChem (CID 57261872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).