4,4,5-triaminocyclohexa-1,5-dien-1-ol

C6H11N3O — CID 89350190

IUPAC4,4,5-triaminocyclohexa-1,5-dien-1-ol
SMILESNC1=CC(O)=CCC1(N)N
InChIInChI=1S/C6H11N3O/c7-5-3-4(10)1-2-6(5,8)9/h1,3,10H,2,7-9H2
InChIKeyQOVARJWDCRAOBJ-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.71
Rot. Bonds

About 4,4,5-triaminocyclohexa-1,5-dien-1-ol

4,4,5-triaminocyclohexa-1,5-dien-1-ol (PubChem CID 89350190) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 4,4,5-triaminocyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4,4,5-triaminocyclohexa-1,5-dien-1-ol
PubChem CID89350190
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name4,4,5-triaminocyclohexa-1,5-dien-1-ol
SMILESNC1=CC(O)=CCC1(N)N
InChIInChI=1S/C6H11N3O/c7-5-3-4(10)1-2-6(5,8)9/h1,3,10H,2,7-9H2
InChIKeyQOVARJWDCRAOBJ-UHFFFAOYSA-N
XLogP-0.71
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4,4,5-triaminocyclohexa-1,5-dien-1-ol?
The IUPAC name of 4,4,5-triaminocyclohexa-1,5-dien-1-ol (CID 89350190) is 4,4,5-triaminocyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4,4,5-triaminocyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4,4,5-triaminocyclohexa-1,5-dien-1-ol is NC1=CC(O)=CCC1(N)N.
What is the InChIKey of 4,4,5-triaminocyclohexa-1,5-dien-1-ol?
The InChIKey is QOVARJWDCRAOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c7-5-3-4(10)1-2-6(5,8)9/h1,3,10H,2,7-9H2.
What are the key properties of 4,4,5-triaminocyclohexa-1,5-dien-1-ol?
4,4,5-triaminocyclohexa-1,5-dien-1-ol has a molecular weight of 141.17 g/mol, XLogP of -0.71, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-triaminocyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 89350190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).