1,2-diaminocyclohexa-3,5-diene-1,3-diol

C6H10N2O2 — CID 70486111

IUPAC1,2-diaminocyclohexa-3,5-diene-1,3-diol
SMILESNC1C(O)=CC=CC1(N)O
InChIInChI=1S/C6H10N2O2/c7-5-4(9)2-1-3-6(5,8)10/h1-3,5,9-10H,7-8H2
InChIKeyZQZFTPFQWJIXOP-UHFFFAOYSA-N
MW142.16 g/mol
LogP-1.03
Rot. Bonds

About 1,2-diaminocyclohexa-3,5-diene-1,3-diol

1,2-diaminocyclohexa-3,5-diene-1,3-diol (PubChem CID 70486111) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 1,2-diaminocyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name1,2-diaminocyclohexa-3,5-diene-1,3-diol
PubChem CID70486111
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name1,2-diaminocyclohexa-3,5-diene-1,3-diol
SMILESNC1C(O)=CC=CC1(N)O
InChIInChI=1S/C6H10N2O2/c7-5-4(9)2-1-3-6(5,8)10/h1-3,5,9-10H,7-8H2
InChIKeyZQZFTPFQWJIXOP-UHFFFAOYSA-N
XLogP-1.03
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 ≤ 5-1.03
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
1,2-Diaminophenol
CID 60160778
2-Amino-dihydroresorcine
CID 129653229
5-Aminocyclohexa-1,3-diene-1,3,5-triol
CID 67747300
5-Aminocyclohexa-1,3-diene-1,3-diol
CID 126489079
3,4-Diaminocyclohexa-1,5-diene-1,4-diol
CID 140405618
6-Aminocyclohexa-2,4-diene-1,1-diol
CID 152749099
5-Aminocyclohexa-1,3-diene-1,2-diol
CID 153156647
5,6-Diaminocyclohexa-1,3-dien-1-ol
CID 163948834
6-Aminocyclohexa-1,3-diene-1,2-diol
CID 174303906

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminocyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 1,2-diaminocyclohexa-3,5-diene-1,3-diol (CID 70486111) is 1,2-diaminocyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 1,2-diaminocyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 1,2-diaminocyclohexa-3,5-diene-1,3-diol is NC1C(O)=CC=CC1(N)O.
What is the InChIKey of 1,2-diaminocyclohexa-3,5-diene-1,3-diol?
The InChIKey is ZQZFTPFQWJIXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c7-5-4(9)2-1-3-6(5,8)10/h1-3,5,9-10H,7-8H2.
What are the key properties of 1,2-diaminocyclohexa-3,5-diene-1,3-diol?
1,2-diaminocyclohexa-3,5-diene-1,3-diol has a molecular weight of 142.16 g/mol, XLogP of -1.03, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminocyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 70486111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).