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

C12H15NO4 — CID 23146786

IUPAC1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H15NO4/c14-9-4-5-10(15)13(9)8-12(11(16)17)6-2-1-3-7-12/h4-5H,1-3,6-8H2,(H,16,17)
InChIKeyGXUPNOJVVUDQGI-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.95
Rot. Bonds3

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

1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 23146786) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID23146786
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H15NO4/c14-9-4-5-10(15)13(9)8-12(11(16)17)6-2-1-3-7-12/h4-5H,1-3,6-8H2,(H,16,17)
InChIKeyGXUPNOJVVUDQGI-UHFFFAOYSA-N
XLogP0.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.95
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

4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
1-[(2,5-Dioxopyrrol-1-yl)methyl]-2-sulfocyclohexane-1-carboxylic acid
CID 91599785
2-[1-(2,5-Dioxopyrrol-1-yl)ethyl]hexadecanoic acid
CID 18318766
2-(2,5-Dioxopyrrolidin-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 21889578
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563
4-(2,5-Dioxopyrrol-1-yl)-1-methylcyclohexane-1-carboxylic acid
CID 23325265
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-formylcyclohexane-1-carboxylic acid
CID 57263483
8-[3-(2,5-Dioxopyrrol-1-yl)propyl]pentadecanedioic acid
CID 59709130
3-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63042764
2-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 64817617

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid (CID 23146786) is 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is O=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GXUPNOJVVUDQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-9-4-5-10(15)13(9)8-12(11(16)17)6-2-1-3-7-12/h4-5H,1-3,6-8H2,(H,16,17).
What are the key properties of 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid?
1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23146786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).