1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate

C16H24N2O6 — CID 178144150

IUPAC1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate
SMILESCCCCCCN1C(=O)C=CC1=O.CN(OC=O)C(=O)CCC=O
InChIInChI=1S/C10H15NO2.C6H9NO4/c1-2-3-4-5-8-11-9(12)6-7-10(11)13;1-7(11-5-9)6(10)3-2-4-8/h6-7H,2-5,8H2,1H3;4-5H,2-3H2,1H3
InChIKeyIZOBKUBOSVATCU-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.00
Rot. Bonds10

About 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate

1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate (PubChem CID 178144150) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate.

Molecular Properties

Compound Name1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate
PubChem CID178144150
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate
SMILESCCCCCCN1C(=O)C=CC1=O.CN(OC=O)C(=O)CCC=O
InChIInChI=1S/C10H15NO2.C6H9NO4/c1-2-3-4-5-8-11-9(12)6-7-10(11)13;1-7(11-5-9)6(10)3-2-4-8/h6-7H,2-5,8H2,1H3;4-5H,2-3H2,1H3
InChIKeyIZOBKUBOSVATCU-UHFFFAOYSA-N
XLogP1.00
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-hexadecylpyrrole-2,5-dione
CID 4526314
[methyl(4-oxobutanoyl)amino] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate
CID 174244463
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
1-butylpyrrole-2,5-dione;silane
CID 160820729
1-(9,10-dimethyloctadecyl)pyrrole-2,5-dione
CID 129182834
1-(4-methyldodecyl)pyrrole-2,5-dione
CID 70003100
N-methyl-4-oxo-N-propoxybutanamide
CID 130192100
N,N-dioctadecyl-4-oxobutanamide
CID 56607761
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
4-(2,5-dioxopyrrol-1-yl)butanal;ethane;N-methylpropan-1-amine
CID 145076683
6-(2,5-dioxopyrrol-1-yl)-N-(3-methyl-1-oxobutan-2-yl)hexanamide
CID 123154320

Frequently Asked Questions

What is the IUPAC name of 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate?
The IUPAC name of 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate (CID 178144150) is 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate.
What is the SMILES notation for 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate?
The canonical SMILES for 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate is CCCCCCN1C(=O)C=CC1=O.CN(OC=O)C(=O)CCC=O.
What is the InChIKey of 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate?
The InChIKey is IZOBKUBOSVATCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.C6H9NO4/c1-2-3-4-5-8-11-9(12)6-7-10(11)13;1-7(11-5-9)6(10)3-2-4-8/h6-7H,2-5,8H2,1H3;4-5H,2-3H2,1H3.
What are the key properties of 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate?
1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate has a molecular weight of 340.38 g/mol, XLogP of 1.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyrrole-2,5-dione;[methyl(4-oxobutanoyl)amino] formate is sourced from PubChem (CID 178144150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).