2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C14H21NO3 — CID 103980014

IUPAC2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1C1(CO)CCCCC1
InChIInChI=1S/C14H21NO3/c16-9-14(7-2-1-3-8-14)15-12(17)10-5-4-6-11(10)13(15)18/h10-11,16H,1-9H2
InChIKeyVKYBFHKOYYYHGT-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.47
Rot. Bonds2

About 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103980014) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103980014
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C1C2CCCC2C(=O)N1C1(CO)CCCCC1
InChIInChI=1S/C14H21NO3/c16-9-14(7-2-1-3-8-14)15-12(17)10-5-4-6-11(10)13(15)18/h10-11,16H,1-9H2
InChIKeyVKYBFHKOYYYHGT-UHFFFAOYSA-N
XLogP1.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103980014) is 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is O=C1C2CCCC2C(=O)N1C1(CO)CCCCC1.
What is the InChIKey of 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is VKYBFHKOYYYHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-9-14(7-2-1-3-8-14)15-12(17)10-5-4-6-11(10)13(15)18/h10-11,16H,1-9H2.
What are the key properties of 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 251.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)cyclohexyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103980014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).