4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one

C16H25NO5 — CID 143503525

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one
SMILESC.CC(C)=O.O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4.C3H6O.CH4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;1-3(2)4;/h5-6,8-9H,1-4,7H2,(H,16,17);1-2H3;1H4
InChIKeyYVFAFCNRJXYCRY-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.03
Rot. Bonds3

About 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one (PubChem CID 143503525) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one
PubChem CID143503525
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one
SMILESC.CC(C)=O.O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H15NO4.C3H6O.CH4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;1-3(2)4;/h5-6,8-9H,1-4,7H2,(H,16,17);1-2H3;1H4
InChIKeyYVFAFCNRJXYCRY-UHFFFAOYSA-N
XLogP2.03
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 158801537
CID 158801537
2,5-dioxopyrrolidine-1-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 174788761
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid
CID 21195141
(2,5-dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
4-[(3-iodo-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 166897416
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate
CID 57225103
sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54540677
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide
CID 89404221
1-[(4-acetylcyclohexyl)methyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane
CID 158681336

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one (CID 143503525) is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one is C.CC(C)=O.O=C(O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one?
The InChIKey is YVFAFCNRJXYCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C3H6O.CH4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17;1-3(2)4;/h5-6,8-9H,1-4,7H2,(H,16,17);1-2H3;1H4.
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one?
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one has a molecular weight of 311.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one is sourced from PubChem (CID 143503525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).