4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde

C13H17NO4 — CID 142287589

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde
SMILESO=CC1(CO)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17NO4/c15-8-13(9-16)5-3-10(4-6-13)7-14-11(17)1-2-12(14)18/h1-2,8,10,16H,3-7,9H2
InChIKeyMBIIEAAOXBQWAM-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.28
Rot. Bonds4

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde

4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde (PubChem CID 142287589) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde
PubChem CID142287589
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde
SMILESO=CC1(CO)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17NO4/c15-8-13(9-16)5-3-10(4-6-13)7-14-11(17)1-2-12(14)18/h1-2,8,10,16H,3-7,9H2
InChIKeyMBIIEAAOXBQWAM-UHFFFAOYSA-N
XLogP0.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde (CID 142287589) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde is O=CC1(CO)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde?
The InChIKey is MBIIEAAOXBQWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-8-13(9-16)5-3-10(4-6-13)7-14-11(17)1-2-12(14)18/h1-2,8,10,16H,3-7,9H2.
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde?
4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde has a molecular weight of 251.28 g/mol, XLogP of 0.28, 4 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]-1-(hydroxymethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 142287589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).