hepta-2,5-dienediamide;prop-2-enoic acid

C10H14N2O4 — CID 159289765

IUPAChepta-2,5-dienediamide;prop-2-enoic acid
SMILESC=CC(=O)O.NC(=O)C=CCC=CC(N)=O
InChIInChI=1S/C7H10N2O2.C3H4O2/c8-6(10)4-2-1-3-5-7(9)11;1-2-3(4)5/h2-5H,1H2,(H2,8,10)(H2,9,11);2H,1H2,(H,4,5)
InChIKeyKZYSJHOWKICRJK-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.28
Rot. Bonds5

About hepta-2,5-dienediamide;prop-2-enoic acid

hepta-2,5-dienediamide;prop-2-enoic acid (PubChem CID 159289765) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is hepta-2,5-dienediamide;prop-2-enoic acid.

Molecular Properties

Compound Namehepta-2,5-dienediamide;prop-2-enoic acid
PubChem CID159289765
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namehepta-2,5-dienediamide;prop-2-enoic acid
SMILESC=CC(=O)O.NC(=O)C=CCC=CC(N)=O
InChIInChI=1S/C7H10N2O2.C3H4O2/c8-6(10)4-2-1-3-5-7(9)11;1-2-3(4)5/h2-5H,1H2,(H2,8,10)(H2,9,11);2H,1H2,(H,4,5)
InChIKeyKZYSJHOWKICRJK-UHFFFAOYSA-N
XLogP-0.28
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;hepta-2,5-dienediamide
CID 90247760
hydrazine;bis(prop-2-enoic acid)
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Frequently Asked Questions

What is the IUPAC name of hepta-2,5-dienediamide;prop-2-enoic acid?
The IUPAC name of hepta-2,5-dienediamide;prop-2-enoic acid (CID 159289765) is hepta-2,5-dienediamide;prop-2-enoic acid.
What is the SMILES notation for hepta-2,5-dienediamide;prop-2-enoic acid?
The canonical SMILES for hepta-2,5-dienediamide;prop-2-enoic acid is C=CC(=O)O.NC(=O)C=CCC=CC(N)=O.
What is the InChIKey of hepta-2,5-dienediamide;prop-2-enoic acid?
The InChIKey is KZYSJHOWKICRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C3H4O2/c8-6(10)4-2-1-3-5-7(9)11;1-2-3(4)5/h2-5H,1H2,(H2,8,10)(H2,9,11);2H,1H2,(H,4,5).
What are the key properties of hepta-2,5-dienediamide;prop-2-enoic acid?
hepta-2,5-dienediamide;prop-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,5-dienediamide;prop-2-enoic acid is sourced from PubChem (CID 159289765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).