1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol

C12H13NO2 — CID 45092916

IUPAC1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol
SMILESNC1(O)C(c2ccccc2)=CC=CC1O
InChIInChI=1S/C12H13NO2/c13-12(15)10(7-4-8-11(12)14)9-5-2-1-3-6-9/h1-8,11,14-15H,13H2
InChIKeyJVZLGWMVLXFEQM-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.65
Rot. Bonds1

About 1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol

1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol (PubChem CID 45092916) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol
PubChem CID45092916
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol
SMILESNC1(O)C(c2ccccc2)=CC=CC1O
InChIInChI=1S/C12H13NO2/c13-12(15)10(7-4-8-11(12)14)9-5-2-1-3-6-9/h1-8,11,14-15H,13H2
InChIKeyJVZLGWMVLXFEQM-UHFFFAOYSA-N
XLogP0.65
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-amino-6-phenylcyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol (CID 45092916) is 1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol is NC1(O)C(c2ccccc2)=CC=CC1O.
What is the InChIKey of 1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol?
The InChIKey is JVZLGWMVLXFEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c13-12(15)10(7-4-8-11(12)14)9-5-2-1-3-6-9/h1-8,11,14-15H,13H2.
What are the key properties of 1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol?
1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol has a molecular weight of 203.24 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-phenylcyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 45092916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).