bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one

C15H19NO6 — CID 162119507

IUPACbis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one
SMILESCC(C)C(=O)C1(n2cccc2)CCOCC1.O=C=O.O=C=O
InChIInChI=1S/C13H19NO2.2CO2/c1-11(2)12(15)13(5-9-16-10-6-13)14-7-3-4-8-14;2*2-1-3/h3-4,7-8,11H,5-6,9-10H2,1-2H3;;
InChIKeyZHFKVVZNMIFVGN-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.05
Rot. Bonds3

About bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one

bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one (PubChem CID 162119507) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one.

Molecular Properties

Compound Namebis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one
PubChem CID162119507
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namebis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one
SMILESCC(C)C(=O)C1(n2cccc2)CCOCC1.O=C=O.O=C=O
InChIInChI=1S/C13H19NO2.2CO2/c1-11(2)12(15)13(5-9-16-10-6-13)14-7-3-4-8-14;2*2-1-3/h3-4,7-8,11H,5-6,9-10H2,1-2H3;;
InChIKeyZHFKVVZNMIFVGN-UHFFFAOYSA-N
XLogP1.05
TPSA99.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

bis(carbon dioxide);2-methyl-1-[1-(2-phenylpyrrol-1-yl)cyclohexyl]propan-1-one
CID 161162510
4-imidazol-1-yloxane-4-carboxylic acid
CID 82235125
N-[4-(2-methylpropanoyl)oxan-4-yl]formamide
CID 156741404
1-morpholin-4-yl-2-pyrrol-1-ylpropan-1-one
CID 112690185
3-(2-methylpropanoyl)-1,8-dioxaspiro[4.5]dec-3-en-2-one
CID 66762855
4-(2-oxo-1H-imidazol-3-yl)oxane-4-carboxylic acid
CID 103124489
(2R)-2-hydroxy-N-(4-methyloxan-4-yl)propanamide
CID 130718981
2-methyl-1-[(3S)-3-propyloxolan-3-yl]propan-1-one
CID 176614557
(2R)-N-[4-(4-fluorophenyl)oxan-4-yl]-2-pyrrol-1-ylpropanamide
CID 129434086
4-(3-phenylazetidin-1-yl)oxane-4-carboxylic acid
CID 113280487
N-(4-methyloxan-4-yl)-2-sulfanylpropanamide
CID 107035609
4-[(1-propan-2-ylpyrazol-3-yl)methyl]oxane-4-carboxylic acid
CID 64773303

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one?
The IUPAC name of bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one (CID 162119507) is bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one.
What is the SMILES notation for bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one?
The canonical SMILES for bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one is CC(C)C(=O)C1(n2cccc2)CCOCC1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one?
The InChIKey is ZHFKVVZNMIFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.2CO2/c1-11(2)12(15)13(5-9-16-10-6-13)14-7-3-4-8-14;2*2-1-3/h3-4,7-8,11H,5-6,9-10H2,1-2H3;;.
What are the key properties of bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one?
bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one has a molecular weight of 309.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);2-methyl-1-(4-pyrrol-1-yloxan-4-yl)propan-1-one is sourced from PubChem (CID 162119507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).