4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid

C13H17NO4 — CID 54129126

IUPAC4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17NO4/c15-11-5-6-12(16)14(11)8-7-9-1-3-10(4-2-9)13(17)18/h5-6,9-10H,1-4,7-8H2,(H,17,18)
InChIKeyNTBWRRDYXFUPAC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.19
Rot. Bonds4

About 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid

4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 54129126) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid
PubChem CID54129126
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17NO4/c15-11-5-6-12(16)14(11)8-7-9-1-3-10(4-2-9)13(17)18/h5-6,9-10H,1-4,7-8H2,(H,17,18)
InChIKeyNTBWRRDYXFUPAC-UHFFFAOYSA-N
XLogP1.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-octanoic acid
CID 92656
AM-10
CID 4618600
4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
9-(2,5-dioxopyrrol-1-yl)nonanoic Acid
CID 10729548
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
12-Maleimido-dodecanoic Acid
CID 15256755
3-(Prop-2-enoyl)-3-azaspiro[5.5]undecane-9-carboxylic acid
CID 139015571
1-((2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)methyl)cyclohexane-1-carboxylic acid
CID 23146786
(2,5-Dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
2-[1-(2,5-Dioxopyrrol-1-yl)ethyl]hexadecanoic acid
CID 18318766
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563
6-(4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexane-1-carboxamido)hexanoic acid
CID 22402159

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid (CID 54129126) is 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is NTBWRRDYXFUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-11-5-6-12(16)14(11)8-7-9-1-3-10(4-2-9)13(17)18/h5-6,9-10H,1-4,7-8H2,(H,17,18).
What are the key properties of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid?
4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54129126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).