2-amino-2-cyclopropylhex-5-yn-3-one

C9H13NO — CID 116558356

IUPAC2-amino-2-cyclopropylhex-5-yn-3-one
SMILESC#CCC(=O)C(C)(N)C1CC1
InChIInChI=1S/C9H13NO/c1-3-4-8(11)9(2,10)7-5-6-7/h1,7H,4-6,10H2,2H3
InChIKeyMKKGRSQPHVNCIR-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.71
Rot. Bonds3

About 2-amino-2-cyclopropylhex-5-yn-3-one

2-amino-2-cyclopropylhex-5-yn-3-one (PubChem CID 116558356) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-amino-2-cyclopropylhex-5-yn-3-one.

Molecular Properties

Compound Name2-amino-2-cyclopropylhex-5-yn-3-one
PubChem CID116558356
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-amino-2-cyclopropylhex-5-yn-3-one
SMILESC#CCC(=O)C(C)(N)C1CC1
InChIInChI=1S/C9H13NO/c1-3-4-8(11)9(2,10)7-5-6-7/h1,7H,4-6,10H2,2H3
InChIKeyMKKGRSQPHVNCIR-UHFFFAOYSA-N
XLogP0.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-cyclopropylhept-5-yn-3-one
CID 116558409
3-amino-1-cyclobutyl-3-cyclopropylbutan-2-one
CID 116558426
2-amino-2-cyclopropyl-N-pent-4-yn-2-ylpropanamide
CID 115976498
2-amino-2-cyclopropyl-6-methylheptan-3-one
CID 116558377
(2S)-2-amino-2-cyclopropylpropanamide
CID 93311323
tert-butyl 2-amino-2-cyclopropylpropanoate
CID 18379175
2-amino-2-(4-tert-butylcyclohexyl)propanoic acid;hydrochloride
CID 70289577
2-cyclopropylpent-4-yn-2-ol
CID 10654223
(2S)-2-amino-2-cyclopentylpropanoic acid;hydrochloride
CID 66824792
3-amino-3-cyclopropyl-1-(2-methylphenyl)butan-2-one
CID 116558532
3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one
CID 105411898
butan-2-yl 2-amino-2-cyclopropylpropanoate
CID 60904237

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropylhex-5-yn-3-one?
The IUPAC name of 2-amino-2-cyclopropylhex-5-yn-3-one (CID 116558356) is 2-amino-2-cyclopropylhex-5-yn-3-one.
What is the SMILES notation for 2-amino-2-cyclopropylhex-5-yn-3-one?
The canonical SMILES for 2-amino-2-cyclopropylhex-5-yn-3-one is C#CCC(=O)C(C)(N)C1CC1.
What is the InChIKey of 2-amino-2-cyclopropylhex-5-yn-3-one?
The InChIKey is MKKGRSQPHVNCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-4-8(11)9(2,10)7-5-6-7/h1,7H,4-6,10H2,2H3.
What are the key properties of 2-amino-2-cyclopropylhex-5-yn-3-one?
2-amino-2-cyclopropylhex-5-yn-3-one has a molecular weight of 151.21 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropylhex-5-yn-3-one is sourced from PubChem (CID 116558356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).