hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide

C11H17N3O4 — CID 163671957

IUPAChepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide
SMILESC=CC(=O)NCO.NC(=O)C=CCC=CC(N)=O
InChIInChI=1S/C7H10N2O2.C4H7NO2/c8-6(10)4-2-1-3-5-7(9)11;1-2-4(7)5-3-6/h2-5H,1H2,(H2,8,10)(H2,9,11);2,6H,1,3H2,(H,5,7)
InChIKeyJDIIQJUYVSSJOF-UHFFFAOYSA-N
MW255.27 g/mol
LogP-1.30
Rot. Bonds6

About hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide

hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide (PubChem CID 163671957) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide.

Molecular Properties

Compound Namehepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide
PubChem CID163671957
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namehepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide
SMILESC=CC(=O)NCO.NC(=O)C=CCC=CC(N)=O
InChIInChI=1S/C7H10N2O2.C4H7NO2/c8-6(10)4-2-1-3-5-7(9)11;1-2-4(7)5-3-6/h2-5H,1H2,(H2,8,10)(H2,9,11);2,6H,1,3H2,(H,5,7)
InChIKeyJDIIQJUYVSSJOF-UHFFFAOYSA-N
XLogP-1.30
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hepta-2,5-dienediamide;prop-2-enoic acid
CID 159289765
ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
2-[(prop-2-enoylamino)methyl]prop-2-enamide
CID 87325841
acetamide;hepta-2,5-dienediamide
CID 174662620
N-(2-amino-2-sulfonylethyl)prop-2-enamide
CID 87964760
chloroethene;N-(hydroxymethyl)prop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid
CID 6455007
icosa-2,5,8,11,14,17-hexaenamide
CID 91451907
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
2-aminoethyl 2-methylprop-2-enoate;hepta-2,5-dienediamide;N-propan-2-ylprop-2-enamide
CID 86615607
1-butoxybutane;N-(hydroxymethyl)prop-2-enamide
CID 19910245
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;hepta-2,5-dienediamide
CID 90247760
CID 173161904
CID 173161904

Frequently Asked Questions

What is the IUPAC name of hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide?
The IUPAC name of hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide (CID 163671957) is hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide.
What is the SMILES notation for hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide?
The canonical SMILES for hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide is C=CC(=O)NCO.NC(=O)C=CCC=CC(N)=O.
What is the InChIKey of hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide?
The InChIKey is JDIIQJUYVSSJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C4H7NO2/c8-6(10)4-2-1-3-5-7(9)11;1-2-4(7)5-3-6/h2-5H,1H2,(H2,8,10)(H2,9,11);2,6H,1,3H2,(H,5,7).
What are the key properties of hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide?
hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide has a molecular weight of 255.27 g/mol, XLogP of -1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,5-dienediamide;N-(hydroxymethyl)prop-2-enamide is sourced from PubChem (CID 163671957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).