3-aminocyclohexa-1,4-diene-1,3,5-triol

C6H9NO3 — CID 67747299

IUPAC3-aminocyclohexa-1,4-diene-1,3,5-triol
SMILESNC1(O)C=C(O)CC(O)=C1
InChIInChI=1S/C6H9NO3/c7-6(10)2-4(8)1-5(9)3-6/h2-3,8-10H,1,7H2
InChIKeyINDBANAPRGANPH-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.08
Rot. Bonds

About 3-aminocyclohexa-1,4-diene-1,3,5-triol

3-aminocyclohexa-1,4-diene-1,3,5-triol (PubChem CID 67747299) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-aminocyclohexa-1,4-diene-1,3,5-triol.

Molecular Properties

Compound Name3-aminocyclohexa-1,4-diene-1,3,5-triol
PubChem CID67747299
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name3-aminocyclohexa-1,4-diene-1,3,5-triol
SMILESNC1(O)C=C(O)CC(O)=C1
InChIInChI=1S/C6H9NO3/c7-6(10)2-4(8)1-5(9)3-6/h2-3,8-10H,1,7H2
InChIKeyINDBANAPRGANPH-UHFFFAOYSA-N
XLogP-0.08
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.08
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 3-aminocyclohexa-1,4-diene-1,3,5-triol?
The IUPAC name of 3-aminocyclohexa-1,4-diene-1,3,5-triol (CID 67747299) is 3-aminocyclohexa-1,4-diene-1,3,5-triol.
What is the SMILES notation for 3-aminocyclohexa-1,4-diene-1,3,5-triol?
The canonical SMILES for 3-aminocyclohexa-1,4-diene-1,3,5-triol is NC1(O)C=C(O)CC(O)=C1.
What is the InChIKey of 3-aminocyclohexa-1,4-diene-1,3,5-triol?
The InChIKey is INDBANAPRGANPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c7-6(10)2-4(8)1-5(9)3-6/h2-3,8-10H,1,7H2.
What are the key properties of 3-aminocyclohexa-1,4-diene-1,3,5-triol?
3-aminocyclohexa-1,4-diene-1,3,5-triol has a molecular weight of 143.14 g/mol, XLogP of -0.08, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminocyclohexa-1,4-diene-1,3,5-triol is sourced from PubChem (CID 67747299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).