1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one

C10H16N2O — CID 149059534

IUPAC1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2C1CCCN2C
InChIInChI=1S/C10H16N2O/c1-3-10(13)12-7-9-8(12)5-4-6-11(9)2/h3,8-9H,1,4-7H2,2H3
InChIKeyQLMNNPLTDANFKJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.48
Rot. Bonds1

About 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one

1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one (PubChem CID 149059534) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one
PubChem CID149059534
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC2C1CCCN2C
InChIInChI=1S/C10H16N2O/c1-3-10(13)12-7-9-8(12)5-4-6-11(9)2/h3,8-9H,1,4-7H2,2H3
InChIKeyQLMNNPLTDANFKJ-UHFFFAOYSA-N
XLogP0.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
1-[(2R)-2-ethenylpyrrolidin-1-yl]prop-2-en-1-one
CID 45113887
1-prop-2-enoyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-4-one
CID 136572515
cyclobutyl-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129428271
cyclopentyl-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95311578
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
1-[(2S)-2-aminopiperidin-1-yl]prop-2-en-1-one
CID 138700109
2-methyl-1-prop-2-enoylpiperidine-3-carboxylic acid
CID 130979256
3-methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 107069723
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one (CID 149059534) is 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one is C=CC(=O)N1CC2C1CCCN2C.
What is the InChIKey of 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one?
The InChIKey is QLMNNPLTDANFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-10(13)12-7-9-8(12)5-4-6-11(9)2/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one?
1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one is sourced from PubChem (CID 149059534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).