1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one

C10H15NO2 — CID 130840785

IUPAC1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one
SMILESC=C(CO)C(=O)N1CCCC2CC21
InChIInChI=1S/C10H15NO2/c1-7(6-12)10(13)11-4-2-3-8-5-9(8)11/h8-9,12H,1-6H2
InChIKeyRHMDQQYQTZQHHB-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.55
Rot. Bonds2

About 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one

1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one (PubChem CID 130840785) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one
PubChem CID130840785
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one
SMILESC=C(CO)C(=O)N1CCCC2CC21
InChIInChI=1S/C10H15NO2/c1-7(6-12)10(13)11-4-2-3-8-5-9(8)11/h8-9,12H,1-6H2
InChIKeyRHMDQQYQTZQHHB-UHFFFAOYSA-N
XLogP0.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one
CID 130943720
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-cyclohexyl-2-methylidenehexane-1,6-dione
CID 91348442
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]prop-2-enoic acid
CID 102727093
2-(hydroxymethyl)-1-(3-methylmorpholin-4-yl)prop-2-en-1-one
CID 131132260
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319
(1S,6R)-2-(2-bromoprop-2-enyl)-2-azabicyclo[4.1.0]heptane
CID 131207018
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-3-phenylpropan-1-one
CID 117045939
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-phenylethanone
CID 117045936
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxamide
CID 154757862
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one?
The IUPAC name of 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one (CID 130840785) is 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one is C=C(CO)C(=O)N1CCCC2CC21.
What is the InChIKey of 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one?
The InChIKey is RHMDQQYQTZQHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(6-12)10(13)11-4-2-3-8-5-9(8)11/h8-9,12H,1-6H2.
What are the key properties of 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one?
1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one has a molecular weight of 181.23 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-(hydroxymethyl)prop-2-en-1-one is sourced from PubChem (CID 130840785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).