[4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol

C8H11NO2 — CID 176808764

IUPAC[4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol
SMILESOCC1=C(CO)CC2=C(C1)N2
InChIInChI=1S/C8H11NO2/c10-3-5-1-7-8(9-7)2-6(5)4-11/h9-11H,1-4H2
InChIKeyUKSXLTKPUHHJMN-UHFFFAOYSA-N
MW153.18 g/mol
LogP-0.12
Rot. Bonds2

About [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol

[4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol (PubChem CID 176808764) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol.

Molecular Properties

Compound Name[4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol
PubChem CID176808764
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name[4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol
SMILESOCC1=C(CO)CC2=C(C1)N2
InChIInChI=1S/C8H11NO2/c10-3-5-1-7-8(9-7)2-6(5)4-11/h9-11H,1-4H2
InChIKeyUKSXLTKPUHHJMN-UHFFFAOYSA-N
XLogP-0.12
TPSA62.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[11,17,23-tris(hydroxymethyl)-4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]methanol
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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol?
The IUPAC name of [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol (CID 176808764) is [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol.
What is the SMILES notation for [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol?
The canonical SMILES for [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol is OCC1=C(CO)CC2=C(C1)N2.
What is the InChIKey of [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol?
The InChIKey is UKSXLTKPUHHJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c10-3-5-1-7-8(9-7)2-6(5)4-11/h9-11H,1-4H2.
What are the key properties of [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol?
[4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol has a molecular weight of 153.18 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-7-azabicyclo[4.1.0]hepta-1(6),3-dien-3-yl]methanol is sourced from PubChem (CID 176808764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).