5-(cyclopropylmethylamino)pent-1-yn-3-one

C9H13NO — CID 165464197

IUPAC5-(cyclopropylmethylamino)pent-1-yn-3-one
SMILESC#CC(=O)CCNCC1CC1
InChIInChI=1S/C9H13NO/c1-2-9(11)5-6-10-7-8-3-4-8/h1,8,10H,3-7H2
InChIKeyXQKQTADMPVUOFX-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.58
Rot. Bonds5

About 5-(cyclopropylmethylamino)pent-1-yn-3-one

5-(cyclopropylmethylamino)pent-1-yn-3-one (PubChem CID 165464197) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 5-(cyclopropylmethylamino)pent-1-yn-3-one.

Molecular Properties

Compound Name5-(cyclopropylmethylamino)pent-1-yn-3-one
PubChem CID165464197
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name5-(cyclopropylmethylamino)pent-1-yn-3-one
SMILESC#CC(=O)CCNCC1CC1
InChIInChI=1S/C9H13NO/c1-2-9(11)5-6-10-7-8-3-4-8/h1,8,10H,3-7H2
InChIKeyXQKQTADMPVUOFX-UHFFFAOYSA-N
XLogP0.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylamino)pent-1-yn-3-one?
The IUPAC name of 5-(cyclopropylmethylamino)pent-1-yn-3-one (CID 165464197) is 5-(cyclopropylmethylamino)pent-1-yn-3-one.
What is the SMILES notation for 5-(cyclopropylmethylamino)pent-1-yn-3-one?
The canonical SMILES for 5-(cyclopropylmethylamino)pent-1-yn-3-one is C#CC(=O)CCNCC1CC1.
What is the InChIKey of 5-(cyclopropylmethylamino)pent-1-yn-3-one?
The InChIKey is XQKQTADMPVUOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-9(11)5-6-10-7-8-3-4-8/h1,8,10H,3-7H2.
What are the key properties of 5-(cyclopropylmethylamino)pent-1-yn-3-one?
5-(cyclopropylmethylamino)pent-1-yn-3-one has a molecular weight of 151.21 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylamino)pent-1-yn-3-one is sourced from PubChem (CID 165464197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).