N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide

C9H14N2O3 — CID 143768623

IUPACN'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide
SMILESC/C=C(O)\C(=C/C)NC(=O)CC(N)=O
InChIInChI=1S/C9H14N2O3/c1-3-6(7(12)4-2)11-9(14)5-8(10)13/h3-4,12H,5H2,1-2H3,(H2,10,13)(H,11,14)/b6-3+,7-4+
InChIKeyUMYNXHGMJNFZQQ-XOKGJFMYSA-N
MW198.22 g/mol
LogP0.34
Rot. Bonds4

About N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide

N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide (PubChem CID 143768623) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide.

Molecular Properties

Compound NameN'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide
PubChem CID143768623
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC NameN'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide
SMILESC/C=C(O)\C(=C/C)NC(=O)CC(N)=O
InChIInChI=1S/C9H14N2O3/c1-3-6(7(12)4-2)11-9(14)5-8(10)13/h3-4,12H,5H2,1-2H3,(H2,10,13)(H,11,14)/b6-3+,7-4+
InChIKeyUMYNXHGMJNFZQQ-XOKGJFMYSA-N
XLogP0.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-ethylidene-N-[(2E)-4-hydroxyhexa-2,4-dien-3-yl]pent-3-enamide
CID 173486149
propanediamide
CID 7911
2-hydroxybut-2-enamide;hydrochloride
CID 177282590
(E)-2-[(2-cyclopropylacetyl)amino]but-2-enoic acid
CID 19878154
(Z)-3-acetylpent-3-enamide
CID 154977238
N'-[(dipropylamino)carbamoyl]propanediamide
CID 102249175
N-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]-3,4-dimethylbenzamide
CID 145169838
3-amino-3-oxopropanoic acid;sulfane
CID 175305648
(E)-2-(carboxyamino)but-2-enoic acid
CID 18935969
2-amino-N-hydroxybut-2-enamide
CID 174640087
3-(carbamoylamino)-3-oxopropanoic acid
CID 10290858
methyl (E)-2-aminobut-2-enoate
CID 19894054

Frequently Asked Questions

What is the IUPAC name of N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide?
The IUPAC name of N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide (CID 143768623) is N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide.
What is the SMILES notation for N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide?
The canonical SMILES for N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide is C/C=C(O)\C(=C/C)NC(=O)CC(N)=O.
What is the InChIKey of N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide?
The InChIKey is UMYNXHGMJNFZQQ-XOKGJFMYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-6(7(12)4-2)11-9(14)5-8(10)13/h3-4,12H,5H2,1-2H3,(H2,10,13)(H,11,14)/b6-3+,7-4+.
What are the key properties of N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide?
N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide has a molecular weight of 198.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4E)-4-hydroxyhexa-2,4-dien-3-yl]propanediamide is sourced from PubChem (CID 143768623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).