6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C7H13NO4 — CID 4197136

IUPAC6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESNC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2
InChIKeyXPHOBMULWMGEBA-UHFFFAOYSA-N
MW175.18 g/mol
LogP-2.67
Rot. Bonds1

About 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 4197136) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID4197136
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESNC1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2
InChIKeyXPHOBMULWMGEBA-UHFFFAOYSA-N
XLogP-2.67
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-2.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 4197136) is 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is NC1C=C(CO)C(O)C(O)C1O.
What is the InChIKey of 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is XPHOBMULWMGEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2.
What are the key properties of 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 175.18 g/mol, XLogP of -2.67, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 4197136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).