5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol

C11H17NO2 — CID 18403794

IUPAC5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol
SMILESOC1(O)C=CC=C(CN2CCCC2)C1
InChIInChI=1S/C11H17NO2/c13-11(14)5-3-4-10(8-11)9-12-6-1-2-7-12/h3-5,13-14H,1-2,6-9H2
InChIKeyMIVCGEZDBVUPAB-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.65
Rot. Bonds2

About 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol

5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol (PubChem CID 18403794) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol
PubChem CID18403794
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol
SMILESOC1(O)C=CC=C(CN2CCCC2)C1
InChIInChI=1S/C11H17NO2/c13-11(14)5-3-4-10(8-11)9-12-6-1-2-7-12/h3-5,13-14H,1-2,6-9H2
InChIKeyMIVCGEZDBVUPAB-UHFFFAOYSA-N
XLogP0.65
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol (CID 18403794) is 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol is OC1(O)C=CC=C(CN2CCCC2)C1.
What is the InChIKey of 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol?
The InChIKey is MIVCGEZDBVUPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c13-11(14)5-3-4-10(8-11)9-12-6-1-2-7-12/h3-5,13-14H,1-2,6-9H2.
What are the key properties of 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol?
5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol has a molecular weight of 195.26 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 18403794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).