1,4-diaminocyclohexa-3,5-diene-1,3-diol

C6H10N2O2 — CID 22475732

IUPAC1,4-diaminocyclohexa-3,5-diene-1,3-diol
SMILESNC1=C(O)CC(N)(O)C=C1
InChIInChI=1S/C6H10N2O2/c7-4-1-2-6(8,10)3-5(4)9/h1-2,9-10H,3,7-8H2
InChIKeyBGYAZLSXGILZRU-UHFFFAOYSA-N
MW142.16 g/mol
LogP-0.68
Rot. Bonds

About 1,4-diaminocyclohexa-3,5-diene-1,3-diol

1,4-diaminocyclohexa-3,5-diene-1,3-diol (PubChem CID 22475732) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 1,4-diaminocyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name1,4-diaminocyclohexa-3,5-diene-1,3-diol
PubChem CID22475732
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name1,4-diaminocyclohexa-3,5-diene-1,3-diol
SMILESNC1=C(O)CC(N)(O)C=C1
InChIInChI=1S/C6H10N2O2/c7-4-1-2-6(8,10)3-5(4)9/h1-2,9-10H,3,7-8H2
InChIKeyBGYAZLSXGILZRU-UHFFFAOYSA-N
XLogP-0.68
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-diaminocyclohexa-3,5-diene-1,3-diol 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-diaminocyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 1,4-diaminocyclohexa-3,5-diene-1,3-diol (CID 22475732) is 1,4-diaminocyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 1,4-diaminocyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 1,4-diaminocyclohexa-3,5-diene-1,3-diol is NC1=C(O)CC(N)(O)C=C1.
What is the InChIKey of 1,4-diaminocyclohexa-3,5-diene-1,3-diol?
The InChIKey is BGYAZLSXGILZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c7-4-1-2-6(8,10)3-5(4)9/h1-2,9-10H,3,7-8H2.
What are the key properties of 1,4-diaminocyclohexa-3,5-diene-1,3-diol?
1,4-diaminocyclohexa-3,5-diene-1,3-diol has a molecular weight of 142.16 g/mol, XLogP of -0.68, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diaminocyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 22475732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).