2-(ethyliminomethyliminomethylamino)prop-2-enamide

C7H12N4O — CID 90245982

IUPAC2-(ethyliminomethyliminomethylamino)prop-2-enamide
SMILESC=C(N/C=N/C=N/CC)C(N)=O
InChIInChI=1S/C7H12N4O/c1-3-9-4-10-5-11-6(2)7(8)12/h4-5H,2-3H2,1H3,(H2,8,12)(H,9,10,11)
InChIKeyYXEJSJIDVDNVEQ-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.35
Rot. Bonds5

About 2-(ethyliminomethyliminomethylamino)prop-2-enamide

2-(ethyliminomethyliminomethylamino)prop-2-enamide (PubChem CID 90245982) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-(ethyliminomethyliminomethylamino)prop-2-enamide.

Molecular Properties

Compound Name2-(ethyliminomethyliminomethylamino)prop-2-enamide
PubChem CID90245982
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2-(ethyliminomethyliminomethylamino)prop-2-enamide
SMILESC=C(N/C=N/C=N/CC)C(N)=O
InChIInChI=1S/C7H12N4O/c1-3-9-4-10-5-11-6(2)7(8)12/h4-5H,2-3H2,1H3,(H2,8,12)(H,9,10,11)
InChIKeyYXEJSJIDVDNVEQ-UHFFFAOYSA-N
XLogP-0.35
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethyliminomethyliminomethylamino)prop-2-enamide?
The IUPAC name of 2-(ethyliminomethyliminomethylamino)prop-2-enamide (CID 90245982) is 2-(ethyliminomethyliminomethylamino)prop-2-enamide.
What is the SMILES notation for 2-(ethyliminomethyliminomethylamino)prop-2-enamide?
The canonical SMILES for 2-(ethyliminomethyliminomethylamino)prop-2-enamide is C=C(N/C=N/C=N/CC)C(N)=O.
What is the InChIKey of 2-(ethyliminomethyliminomethylamino)prop-2-enamide?
The InChIKey is YXEJSJIDVDNVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-3-9-4-10-5-11-6(2)7(8)12/h4-5H,2-3H2,1H3,(H2,8,12)(H,9,10,11).
What are the key properties of 2-(ethyliminomethyliminomethylamino)prop-2-enamide?
2-(ethyliminomethyliminomethylamino)prop-2-enamide has a molecular weight of 168.20 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethyliminomethyliminomethylamino)prop-2-enamide is sourced from PubChem (CID 90245982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).