N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide

C9H14N2O3 — CID 106164070

IUPACN-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(O)C(N)=O
InChIInChI=1S/C9H14N2O3/c1-2-3-4-5-8(13)11-6-7(12)9(10)14/h2-5,7,12H,6H2,1H3,(H2,10,14)(H,11,13)
InChIKeyBEDKUWOBZKHTOP-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.92
Rot. Bonds5

About N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide

N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide (PubChem CID 106164070) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide
PubChem CID106164070
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC NameN-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide
SMILESCC=CC=CC(=O)NCC(O)C(N)=O
InChIInChI=1S/C9H14N2O3/c1-2-3-4-5-8(13)11-6-7(12)9(10)14/h2-5,7,12H,6H2,1H3,(H2,10,14)(H,11,13)
InChIKeyBEDKUWOBZKHTOP-UHFFFAOYSA-N
XLogP-0.92
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide?
The IUPAC name of N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide (CID 106164070) is N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide.
What is the SMILES notation for N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide?
The canonical SMILES for N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide is CC=CC=CC(=O)NCC(O)C(N)=O.
What is the InChIKey of N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide?
The InChIKey is BEDKUWOBZKHTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-2-3-4-5-8(13)11-6-7(12)9(10)14/h2-5,7,12H,6H2,1H3,(H2,10,14)(H,11,13).
What are the key properties of N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide?
N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide has a molecular weight of 198.22 g/mol, XLogP of -0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxy-3-oxopropyl)hexa-2,4-dienamide is sourced from PubChem (CID 106164070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).