4,6-diaminocyclohexa-1,5-diene-1,4-diol

C6H10N2O2 — CID 141002353

IUPAC4,6-diaminocyclohexa-1,5-diene-1,4-diol
SMILESNC1=CC(N)(O)CC=C1O
InChIInChI=1S/C6H10N2O2/c7-4-3-6(8,10)2-1-5(4)9/h1,3,9-10H,2,7-8H2
InChIKeyKCPXIFQPPFKBKL-UHFFFAOYSA-N
MW142.16 g/mol
LogP-0.68
Rot. Bonds

About 4,6-diaminocyclohexa-1,5-diene-1,4-diol

4,6-diaminocyclohexa-1,5-diene-1,4-diol (PubChem CID 141002353) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 4,6-diaminocyclohexa-1,5-diene-1,4-diol.

Molecular Properties

Compound Name4,6-diaminocyclohexa-1,5-diene-1,4-diol
PubChem CID141002353
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name4,6-diaminocyclohexa-1,5-diene-1,4-diol
SMILESNC1=CC(N)(O)CC=C1O
InChIInChI=1S/C6H10N2O2/c7-4-3-6(8,10)2-1-5(4)9/h1,3,9-10H,2,7-8H2
InChIKeyKCPXIFQPPFKBKL-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'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diaminocyclohexa-1,5-diene-1,4-diol?
The IUPAC name of 4,6-diaminocyclohexa-1,5-diene-1,4-diol (CID 141002353) is 4,6-diaminocyclohexa-1,5-diene-1,4-diol.
What is the SMILES notation for 4,6-diaminocyclohexa-1,5-diene-1,4-diol?
The canonical SMILES for 4,6-diaminocyclohexa-1,5-diene-1,4-diol is NC1=CC(N)(O)CC=C1O.
What is the InChIKey of 4,6-diaminocyclohexa-1,5-diene-1,4-diol?
The InChIKey is KCPXIFQPPFKBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c7-4-3-6(8,10)2-1-5(4)9/h1,3,9-10H,2,7-8H2.
What are the key properties of 4,6-diaminocyclohexa-1,5-diene-1,4-diol?
4,6-diaminocyclohexa-1,5-diene-1,4-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 4,6-diaminocyclohexa-1,5-diene-1,4-diol is sourced from PubChem (CID 141002353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).