[3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol

C6H7NO2 — CID 176808727

IUPAC[3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol
SMILESOCc1c(CO)c2[nH]c1=2
InChIInChI=1S/C6H7NO2/c8-1-3-4(2-9)6-5(3)7-6/h7-9H,1-2H2
InChIKeyVMRJJOSUHZDQNU-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.40
Rot. Bonds2

About [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol

[3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol (PubChem CID 176808727) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol
PubChem CID176808727
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name[3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol
SMILESOCc1c(CO)c2[nH]c1=2
InChIInChI=1S/C6H7NO2/c8-1-3-4(2-9)6-5(3)7-6/h7-9H,1-2H2
InChIKeyVMRJJOSUHZDQNU-UHFFFAOYSA-N
XLogP-0.40
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol (CID 176808727) is [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol is OCc1c(CO)c2[nH]c1=2.
What is the InChIKey of [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol?
The InChIKey is VMRJJOSUHZDQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c8-1-3-4(2-9)6-5(3)7-6/h7-9H,1-2H2.
What are the key properties of [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol?
[3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol has a molecular weight of 125.13 g/mol, XLogP of -0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-5-azabicyclo[2.1.0]penta-1(4),2-dien-2-yl]methanol is sourced from PubChem (CID 176808727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).