4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol

C7H11NO2 — CID 21261924

IUPAC4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol
SMILESNC1(CO)C=CC(O)C=C1
InChIInChI=1S/C7H11NO2/c8-7(5-9)3-1-6(10)2-4-7/h1-4,6,9-10H,5,8H2
InChIKeyVIWRJZUJOIGLCG-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.84
Rot. Bonds1

About 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol

4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol (PubChem CID 21261924) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol
PubChem CID21261924
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol
SMILESNC1(CO)C=CC(O)C=C1
InChIInChI=1S/C7H11NO2/c8-7(5-9)3-1-6(10)2-4-7/h1-4,6,9-10H,5,8H2
InChIKeyVIWRJZUJOIGLCG-UHFFFAOYSA-N
XLogP-0.84
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol 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 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol?
The IUPAC name of 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol (CID 21261924) is 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol?
The canonical SMILES for 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol is NC1(CO)C=CC(O)C=C1.
What is the InChIKey of 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol?
The InChIKey is VIWRJZUJOIGLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c8-7(5-9)3-1-6(10)2-4-7/h1-4,6,9-10H,5,8H2.
What are the key properties of 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol?
4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol has a molecular weight of 141.17 g/mol, XLogP of -0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(hydroxymethyl)cyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 21261924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).