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

C6H12Cl2N2O2 — CID 141411873

IUPAC4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride
SMILESCl.Cl.NC1=CC(N)(O)CC=C1O
InChIInChI=1S/C6H10N2O2.2ClH/c7-4-3-6(8,10)2-1-5(4)9;;/h1,3,9-10H,2,7-8H2;2*1H
InChIKeyNIUYEOWLFHTVIP-UHFFFAOYSA-N
MW215.08 g/mol
LogP0.17
Rot. Bonds

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

4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride (PubChem CID 141411873) has the molecular formula C6H12Cl2N2O2 and a molecular weight of 215.08 g/mol. Its IUPAC name is 4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride.

Molecular Properties

Compound Name4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride
PubChem CID141411873
Molecular FormulaC6H12Cl2N2O2
Molecular Weight215.08 g/mol
Exact Mass214.03
IUPAC Name4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride
SMILESCl.Cl.NC1=CC(N)(O)CC=C1O
InChIInChI=1S/C6H10N2O2.2ClH/c7-4-3-6(8,10)2-1-5(4)9;;/h1,3,9-10H,2,7-8H2;2*1H
InChIKeyNIUYEOWLFHTVIP-UHFFFAOYSA-N
XLogP0.17
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 50.17
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;dihydrochloride?
The IUPAC name of 4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride (CID 141411873) is 4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride.
What is the SMILES notation for 4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride?
The canonical SMILES for 4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride is Cl.Cl.NC1=CC(N)(O)CC=C1O.
What is the InChIKey of 4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride?
The InChIKey is NIUYEOWLFHTVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2.2ClH/c7-4-3-6(8,10)2-1-5(4)9;;/h1,3,9-10H,2,7-8H2;2*1H.
What are the key properties of 4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride?
4,6-diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride has a molecular weight of 215.08 g/mol, XLogP of 0.17, 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;dihydrochloride is sourced from PubChem (CID 141411873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).