azocin-3-ylmethanol

C8H9NO — CID 163520505

IUPACazocin-3-ylmethanol
SMILESOCC1=CC=CC=C/N=C\1
InChIInChI=1S/C8H9NO/c10-7-8-4-2-1-3-5-9-6-8/h1-6,10H,7H2/b2-1?,3-1?,4-2?,5-3?,8-4?,8-6?,9-5?,9-6-
InChIKeyDKKBLWZZGBIMGA-DRWLRRAASA-N
MW135.17 g/mol
LogP1.06
Rot. Bonds1

About azocin-3-ylmethanol

azocin-3-ylmethanol (PubChem CID 163520505) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is azocin-3-ylmethanol.

Molecular Properties

Compound Nameazocin-3-ylmethanol
PubChem CID163520505
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Nameazocin-3-ylmethanol
SMILESOCC1=CC=CC=C/N=C\1
InChIInChI=1S/C8H9NO/c10-7-8-4-2-1-3-5-9-6-8/h1-6,10H,7H2/b2-1?,3-1?,4-2?,5-3?,8-4?,8-6?,9-5?,9-6-
InChIKeyDKKBLWZZGBIMGA-DRWLRRAASA-N
XLogP1.06
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of azocin-3-ylmethanol?
The IUPAC name of azocin-3-ylmethanol (CID 163520505) is azocin-3-ylmethanol.
What is the SMILES notation for azocin-3-ylmethanol?
The canonical SMILES for azocin-3-ylmethanol is OCC1=CC=CC=C/N=C\1.
What is the InChIKey of azocin-3-ylmethanol?
The InChIKey is DKKBLWZZGBIMGA-DRWLRRAASA-N. The full InChI is InChI=1S/C8H9NO/c10-7-8-4-2-1-3-5-9-6-8/h1-6,10H,7H2/b2-1?,3-1?,4-2?,5-3?,8-4?,8-6?,9-5?,9-6-.
What are the key properties of azocin-3-ylmethanol?
azocin-3-ylmethanol has a molecular weight of 135.17 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azocin-3-ylmethanol is sourced from PubChem (CID 163520505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).