1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride

C6H12Cl2N2O2 — CID 174423363

IUPAC1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride
SMILESCl.Cl.NC1=CC=C(O)CC1(N)O
InChIInChI=1S/C6H10N2O2.2ClH/c7-5-2-1-4(9)3-6(5,8)10;;/h1-2,9-10H,3,7-8H2;2*1H
InChIKeyOBIJNESDLKMRNB-UHFFFAOYSA-N
MW215.08 g/mol
LogP0.17
Rot. Bonds

About 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride

1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride (PubChem CID 174423363) has the molecular formula C6H12Cl2N2O2 and a molecular weight of 215.08 g/mol. Its IUPAC name is 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride
PubChem CID174423363
Molecular FormulaC6H12Cl2N2O2
Molecular Weight215.08 g/mol
Exact Mass214.03
IUPAC Name1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride
SMILESCl.Cl.NC1=CC=C(O)CC1(N)O
InChIInChI=1S/C6H10N2O2.2ClH/c7-5-2-1-4(9)3-6(5,8)10;;/h1-2,9-10H,3,7-8H2;2*1H
InChIKeyOBIJNESDLKMRNB-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 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride?
The IUPAC name of 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride (CID 174423363) is 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride.
What is the SMILES notation for 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride?
The canonical SMILES for 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride is Cl.Cl.NC1=CC=C(O)CC1(N)O.
What is the InChIKey of 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride?
The InChIKey is OBIJNESDLKMRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2.2ClH/c7-5-2-1-4(9)3-6(5,8)10;;/h1-2,9-10H,3,7-8H2;2*1H.
What are the key properties of 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride?
1,6-diaminocyclohexa-3,5-diene-1,3-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 1,6-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride is sourced from PubChem (CID 174423363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).