N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide

C7H13N3O — CID 177477591

IUPACN'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide
SMILESCC(=O)/C=C(\C)N/N=C(/C)N
InChIInChI=1S/C7H13N3O/c1-5(4-6(2)11)9-10-7(3)8/h4,9H,1-3H3,(H2,8,10)/b5-4+
InChIKeyUTPSQOKZEIDZSA-SNAWJCMRSA-N
MW155.20 g/mol
LogP0.36
Rot. Bonds3

About N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide

N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide (PubChem CID 177477591) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide.

Molecular Properties

Compound NameN'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide
PubChem CID177477591
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC NameN'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide
SMILESCC(=O)/C=C(\C)N/N=C(/C)N
InChIInChI=1S/C7H13N3O/c1-5(4-6(2)11)9-10-7(3)8/h4,9H,1-3H3,(H2,8,10)/b5-4+
InChIKeyUTPSQOKZEIDZSA-SNAWJCMRSA-N
XLogP0.36
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide?
The IUPAC name of N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide (CID 177477591) is N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide.
What is the SMILES notation for N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide?
The canonical SMILES for N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide is CC(=O)/C=C(\C)N/N=C(/C)N.
What is the InChIKey of N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide?
The InChIKey is UTPSQOKZEIDZSA-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13N3O/c1-5(4-6(2)11)9-10-7(3)8/h4,9H,1-3H3,(H2,8,10)/b5-4+.
What are the key properties of N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide?
N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide has a molecular weight of 155.20 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(E)-4-oxopent-2-en-2-yl]amino]ethanimidamide is sourced from PubChem (CID 177477591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).