CID 138966132

C6H9NO+ — CID 138966132

IUPAC—
SMILESOC[C@@H]1C=CC=C[NH+]1
InChIInChI=1S/C6H9NO/c8-5-6-3-1-2-4-7-6/h1-4,6-8H,5H2/q+1/t6-/m0/s1
InChIKeyNLZMSGGMXPKQQM-LURJTMIESA-N
MW111.14 g/mol
LogP-1.22
Rot. Bonds1

About CID 138966132

CID 138966132 (PubChem CID 138966132) has the molecular formula C6H9NO+ and a molecular weight of 111.14 g/mol.

Molecular Properties

Compound NameCID 138966132
PubChem CID138966132
Molecular FormulaC6H9NO+
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name—
SMILESOC[C@@H]1C=CC=C[NH+]1
InChIInChI=1S/C6H9NO/c8-5-6-3-1-2-4-7-6/h1-4,6-8H,5H2/q+1/t6-/m0/s1
InChIKeyNLZMSGGMXPKQQM-LURJTMIESA-N
XLogP-1.22
TPSA35.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 138966132?
The IUPAC name of CID 138966132 (CID 138966132) is not available.
What is the SMILES notation for CID 138966132?
The canonical SMILES for CID 138966132 is OC[C@@H]1C=CC=C[NH+]1.
What is the InChIKey of CID 138966132?
The InChIKey is NLZMSGGMXPKQQM-LURJTMIESA-N. The full InChI is InChI=1S/C6H9NO/c8-5-6-3-1-2-4-7-6/h1-4,6-8H,5H2/q+1/t6-/m0/s1.
What are the key properties of CID 138966132?
CID 138966132 has a molecular weight of 111.14 g/mol, XLogP of -1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138966132 is sourced from PubChem (CID 138966132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).