1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile

C8H11NO4 — CID 10241508

IUPAC1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile
SMILESCC(O)C1(O)C=CC(O)(C#N)C1O
InChIInChI=1S/C8H11NO4/c1-5(10)8(13)3-2-7(12,4-9)6(8)11/h2-3,5-6,10-13H,1H3
InChIKeyHGQUNQCSXPPEAJ-UHFFFAOYSA-N
MW185.18 g/mol
LogP-1.72
Rot. Bonds1

About 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile

1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile (PubChem CID 10241508) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile.

Molecular Properties

Compound Name1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile
PubChem CID10241508
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile
SMILESCC(O)C1(O)C=CC(O)(C#N)C1O
InChIInChI=1S/C8H11NO4/c1-5(10)8(13)3-2-7(12,4-9)6(8)11/h2-3,5-6,10-13H,1H3
InChIKeyHGQUNQCSXPPEAJ-UHFFFAOYSA-N
XLogP-1.72
TPSA104.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile?
The IUPAC name of 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile (CID 10241508) is 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile.
What is the SMILES notation for 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile?
The canonical SMILES for 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile is CC(O)C1(O)C=CC(O)(C#N)C1O.
What is the InChIKey of 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile?
The InChIKey is HGQUNQCSXPPEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-5(10)8(13)3-2-7(12,4-9)6(8)11/h2-3,5-6,10-13H,1H3.
What are the key properties of 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile?
1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile has a molecular weight of 185.18 g/mol, XLogP of -1.72, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trihydroxy-4-(1-hydroxyethyl)cyclopent-2-ene-1-carbonitrile is sourced from PubChem (CID 10241508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).