4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol

C8H13NO3 — CID 89452574

IUPAC4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol
SMILESNC[C@H](O)C1=CCC(O)C(O)=C1
InChIInChI=1S/C8H13NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1,3,6,8,10-12H,2,4,9H2/t6?,8-/m0/s1
InChIKeyZNERJBGJDJWQAS-XDKWHASVSA-N
MW171.20 g/mol
LogP-0.56
Rot. Bonds2

About 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol

4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol (PubChem CID 89452574) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol.

Molecular Properties

Compound Name4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol
PubChem CID89452574
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol
SMILESNC[C@H](O)C1=CCC(O)C(O)=C1
InChIInChI=1S/C8H13NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1,3,6,8,10-12H,2,4,9H2/t6?,8-/m0/s1
InChIKeyZNERJBGJDJWQAS-XDKWHASVSA-N
XLogP-0.56
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol?
The IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol (CID 89452574) is 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol.
What is the SMILES notation for 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol?
The canonical SMILES for 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol is NC[C@H](O)C1=CCC(O)C(O)=C1.
What is the InChIKey of 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol?
The InChIKey is ZNERJBGJDJWQAS-XDKWHASVSA-N. The full InChI is InChI=1S/C8H13NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1,3,6,8,10-12H,2,4,9H2/t6?,8-/m0/s1.
What are the key properties of 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol?
4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol has a molecular weight of 171.20 g/mol, XLogP of -0.56, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-amino-1-hydroxyethyl]cyclohexa-2,4-diene-1,2-diol is sourced from PubChem (CID 89452574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).