N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide

C13H15NO2 — CID 60815550

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NCC1Cc2ccccc21
InChIInChI=1S/C13H15NO2/c1-9(15)6-13(16)14-8-11-7-10-4-2-3-5-12(10)11/h2-5,11H,6-8H2,1H3,(H,14,16)
InChIKeyIDDIEJQYDDBNRY-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.42
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide (PubChem CID 60815550) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
PubChem CID60815550
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NCC1Cc2ccccc21
InChIInChI=1S/C13H15NO2/c1-9(15)6-13(16)14-8-11-7-10-4-2-3-5-12(10)11/h2-5,11H,6-8H2,1H3,(H,14,16)
InChIKeyIDDIEJQYDDBNRY-UHFFFAOYSA-N
XLogP1.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(propan-2-ylamino)propanamide
CID 60852367
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methyl-5-oxopentanoic acid
CID 55155028
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 87046956
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2,2-trifluoroacetamide
CID 62726730
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methoxy-2-methylpropanamide
CID 113233391
(2S)-2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanamide
CID 79024332
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
(Z)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-5-phenylpent-2-enamide
CID 86876341
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97108739
2-(2-aminophenoxy)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)acetamide
CID 61111655

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide (CID 60815550) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide is CC(=O)CC(=O)NCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide?
The InChIKey is IDDIEJQYDDBNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(15)6-13(16)14-8-11-7-10-4-2-3-5-12(10)11/h2-5,11H,6-8H2,1H3,(H,14,16).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide has a molecular weight of 217.27 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide is sourced from PubChem (CID 60815550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).