2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine

C6H12N4O — CID 177468327

IUPAC2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine
SMILESCC(=O)/C=C(\C)NN=C(N)N
InChIInChI=1S/C6H12N4O/c1-4(3-5(2)11)9-10-6(7)8/h3,9H,1-2H3,(H4,7,8,10)/b4-3+
InChIKeyLNESWBJRRRITQD-ONEGZZNKSA-N
MW156.19 g/mol
LogP-0.74
Rot. Bonds3

About 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine

2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine (PubChem CID 177468327) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine.

Molecular Properties

Compound Name2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine
PubChem CID177468327
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine
SMILESCC(=O)/C=C(\C)NN=C(N)N
InChIInChI=1S/C6H12N4O/c1-4(3-5(2)11)9-10-6(7)8/h3,9H,1-2H3,(H4,7,8,10)/b4-3+
InChIKeyLNESWBJRRRITQD-ONEGZZNKSA-N
XLogP-0.74
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
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 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine?
The IUPAC name of 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine (CID 177468327) is 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine.
What is the SMILES notation for 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine?
The canonical SMILES for 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine is CC(=O)/C=C(\C)NN=C(N)N.
What is the InChIKey of 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine?
The InChIKey is LNESWBJRRRITQD-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H12N4O/c1-4(3-5(2)11)9-10-6(7)8/h3,9H,1-2H3,(H4,7,8,10)/b4-3+.
What are the key properties of 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine?
2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine has a molecular weight of 156.19 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-oxopent-2-en-2-yl]amino]guanidine is sourced from PubChem (CID 177468327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).