1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione

C13H19NO3 — CID 112753080

IUPAC1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C2CCCC(CO)C2)C1=O
InChIInChI=1S/C13H19NO3/c1-8-9(2)13(17)14(12(8)16)11-5-3-4-10(6-11)7-15/h10-11,15H,3-7H2,1-2H3
InChIKeyQITYQTDNMRKFJH-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.24
Rot. Bonds2

About 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione

1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 112753080) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione
PubChem CID112753080
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(C2CCCC(CO)C2)C1=O
InChIInChI=1S/C13H19NO3/c1-8-9(2)13(17)14(12(8)16)11-5-3-4-10(6-11)7-15/h10-11,15H,3-7H2,1-2H3
InChIKeyQITYQTDNMRKFJH-UHFFFAOYSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.24
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 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione (CID 112753080) is 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(C2CCCC(CO)C2)C1=O.
What is the InChIKey of 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is QITYQTDNMRKFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-8-9(2)13(17)14(12(8)16)11-5-3-4-10(6-11)7-15/h10-11,15H,3-7H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione?
1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 237.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)cyclohexyl]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 112753080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).