2-prop-2-ynoxyguanidine

C4H7N3O — CID 19841616

IUPAC2-prop-2-ynoxyguanidine
SMILESC#CCON=C(N)N
InChIInChI=1S/C4H7N3O/c1-2-3-8-7-4(5)6/h1H,3H2,(H4,5,6,7)
InChIKeyMRJCPZRXAYDQSE-UHFFFAOYSA-N
MW113.12 g/mol
LogP-1.18
Rot. Bonds2

About 2-prop-2-ynoxyguanidine

2-prop-2-ynoxyguanidine (PubChem CID 19841616) has the molecular formula C4H7N3O and a molecular weight of 113.12 g/mol. Its IUPAC name is 2-prop-2-ynoxyguanidine.

Molecular Properties

Compound Name2-prop-2-ynoxyguanidine
PubChem CID19841616
Molecular FormulaC4H7N3O
Molecular Weight113.12 g/mol
Exact Mass113.06
IUPAC Name2-prop-2-ynoxyguanidine
SMILESC#CCON=C(N)N
InChIInChI=1S/C4H7N3O/c1-2-3-8-7-4(5)6/h1H,3H2,(H4,5,6,7)
InChIKeyMRJCPZRXAYDQSE-UHFFFAOYSA-N
XLogP-1.18
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-prop-2-ynoxyguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-1-prop-2-ynoxyguanidine
CID 133663085

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynoxyguanidine?
The IUPAC name of 2-prop-2-ynoxyguanidine (CID 19841616) is 2-prop-2-ynoxyguanidine.
What is the SMILES notation for 2-prop-2-ynoxyguanidine?
The canonical SMILES for 2-prop-2-ynoxyguanidine is C#CCON=C(N)N.
What is the InChIKey of 2-prop-2-ynoxyguanidine?
The InChIKey is MRJCPZRXAYDQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O/c1-2-3-8-7-4(5)6/h1H,3H2,(H4,5,6,7).
What are the key properties of 2-prop-2-ynoxyguanidine?
2-prop-2-ynoxyguanidine has a molecular weight of 113.12 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynoxyguanidine is sourced from PubChem (CID 19841616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).