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

C6H12Cl2N2O2 — CID 22475731

IUPAC1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride
SMILESCl.Cl.NC1=C(O)CC(N)(O)C=C1
InChIInChI=1S/C6H10N2O2.2ClH/c7-4-1-2-6(8,10)3-5(4)9;;/h1-2,9-10H,3,7-8H2;2*1H
InChIKeyUCLRKYTVBBHQKJ-UHFFFAOYSA-N
MW215.08 g/mol
LogP0.17
Rot. Bonds

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

1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride (PubChem CID 22475731) has the molecular formula C6H12Cl2N2O2 and a molecular weight of 215.08 g/mol. Its IUPAC name is 1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride
PubChem CID22475731
Molecular FormulaC6H12Cl2N2O2
Molecular Weight215.08 g/mol
Exact Mass214.03
IUPAC Name1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride
SMILESCl.Cl.NC1=C(O)CC(N)(O)C=C1
InChIInChI=1S/C6H10N2O2.2ClH/c7-4-1-2-6(8,10)3-5(4)9;;/h1-2,9-10H,3,7-8H2;2*1H
InChIKeyUCLRKYTVBBHQKJ-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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Related Compounds

3-Aminoresorcinol
CID 18462135
1,4-Diaminocyclohexa-3,5-diene-1,3-diol
CID 22475732
5-Aminocyclohexa-1,3-diene-1,3,5-triol
CID 67747300
4,6-Diaminocyclohexa-1,5-diene-1,4-diol
CID 141002353
1,5-Diaminocyclohexa-3,5-diene-1,3-diol
CID 141316994
4,6-Diaminocyclohexa-1,5-diene-1,4-diol;dihydrochloride
CID 141411873
2,4-Diaminocyclohexa-1,5-diene-1,4-diol
CID 151715696
1,6-Diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride
CID 174423363
1-Amino-4-chlorocyclohexa-3,5-diene-1,3-diol
CID 175590373

Frequently Asked Questions

What is the IUPAC name of 1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride?
The IUPAC name of 1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride (CID 22475731) is 1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride.
What is the SMILES notation for 1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride?
The canonical SMILES for 1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride is Cl.Cl.NC1=C(O)CC(N)(O)C=C1.
What is the InChIKey of 1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride?
The InChIKey is UCLRKYTVBBHQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2.2ClH/c7-4-1-2-6(8,10)3-5(4)9;;/h1-2,9-10H,3,7-8H2;2*1H.
What are the key properties of 1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride?
1,4-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 1,4-diaminocyclohexa-3,5-diene-1,3-diol;dihydrochloride is sourced from PubChem (CID 22475731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).