N-prop-2-ynoxyethenamine

C5H7NO — CID 57130540

IUPACN-prop-2-ynoxyethenamine
SMILESC#CCONC=C
InChIInChI=1S/C5H7NO/c1-3-5-7-6-4-2/h1,4,6H,2,5H2
InChIKeyAIEIKYNNGJJCCE-UHFFFAOYSA-N
MW97.12 g/mol
LogP0.28
Rot. Bonds3

About N-prop-2-ynoxyethenamine

N-prop-2-ynoxyethenamine (PubChem CID 57130540) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is N-prop-2-ynoxyethenamine.

Molecular Properties

Compound NameN-prop-2-ynoxyethenamine
PubChem CID57130540
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC NameN-prop-2-ynoxyethenamine
SMILESC#CCONC=C
InChIInChI=1S/C5H7NO/c1-3-5-7-6-4-2/h1,4,6H,2,5H2
InChIKeyAIEIKYNNGJJCCE-UHFFFAOYSA-N
XLogP0.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynoxyethenamine?
The IUPAC name of N-prop-2-ynoxyethenamine (CID 57130540) is N-prop-2-ynoxyethenamine.
What is the SMILES notation for N-prop-2-ynoxyethenamine?
The canonical SMILES for N-prop-2-ynoxyethenamine is C#CCONC=C.
What is the InChIKey of N-prop-2-ynoxyethenamine?
The InChIKey is AIEIKYNNGJJCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-3-5-7-6-4-2/h1,4,6H,2,5H2.
What are the key properties of N-prop-2-ynoxyethenamine?
N-prop-2-ynoxyethenamine has a molecular weight of 97.12 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynoxyethenamine is sourced from PubChem (CID 57130540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).