N-prop-2-ynoxypropan-2-imine

C6H9NO — CID 4060118

IUPACN-prop-2-ynoxypropan-2-imine
SMILESC#CCON=C(C)C
InChIInChI=1S/C6H9NO/c1-4-5-8-7-6(2)3/h1H,5H2,2-3H3
InChIKeySBUIWEZPCJVZTM-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.03
Rot. Bonds2

About N-prop-2-ynoxypropan-2-imine

N-prop-2-ynoxypropan-2-imine (PubChem CID 4060118) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is N-prop-2-ynoxypropan-2-imine.

Molecular Properties

Compound NameN-prop-2-ynoxypropan-2-imine
PubChem CID4060118
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC NameN-prop-2-ynoxypropan-2-imine
SMILESC#CCON=C(C)C
InChIInChI=1S/C6H9NO/c1-4-5-8-7-6(2)3/h1H,5H2,2-3H3
InChIKeySBUIWEZPCJVZTM-UHFFFAOYSA-N
XLogP1.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.03
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-prop-2-ynoxypropan-2-imine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynoxypropan-2-imine?
The IUPAC name of N-prop-2-ynoxypropan-2-imine (CID 4060118) is N-prop-2-ynoxypropan-2-imine.
What is the SMILES notation for N-prop-2-ynoxypropan-2-imine?
The canonical SMILES for N-prop-2-ynoxypropan-2-imine is C#CCON=C(C)C.
What is the InChIKey of N-prop-2-ynoxypropan-2-imine?
The InChIKey is SBUIWEZPCJVZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-4-5-8-7-6(2)3/h1H,5H2,2-3H3.
What are the key properties of N-prop-2-ynoxypropan-2-imine?
N-prop-2-ynoxypropan-2-imine has a molecular weight of 111.14 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynoxypropan-2-imine is sourced from PubChem (CID 4060118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).