CID 101117842

C6H7NO+ — CID 101117842

IUPAC—
SMILES[NH3+]C1=C[C](O)C=C=C1
InChIInChI=1S/C6H6NO/c7-5-2-1-3-6(8)4-5/h2-4,8H,7H2/p+1
InChIKeyGUJGFFQSABMGNI-UHFFFAOYSA-O
MW109.13 g/mol
LogP-0.26
Rot. Bonds

About CID 101117842

CID 101117842 (PubChem CID 101117842) has the molecular formula C6H7NO+ and a molecular weight of 109.13 g/mol.

Molecular Properties

Compound NameCID 101117842
PubChem CID101117842
Molecular FormulaC6H7NO+
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name—
SMILES[NH3+]C1=C[C](O)C=C=C1
InChIInChI=1S/C6H6NO/c7-5-2-1-3-6(8)4-5/h2-4,8H,7H2/p+1
InChIKeyGUJGFFQSABMGNI-UHFFFAOYSA-O
XLogP-0.26
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of CID 101117842?
The IUPAC name of CID 101117842 (CID 101117842) is not available.
What is the SMILES notation for CID 101117842?
The canonical SMILES for CID 101117842 is [NH3+]C1=C[C](O)C=C=C1.
What is the InChIKey of CID 101117842?
The InChIKey is GUJGFFQSABMGNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6NO/c7-5-2-1-3-6(8)4-5/h2-4,8H,7H2/p+1.
What are the key properties of CID 101117842?
CID 101117842 has a molecular weight of 109.13 g/mol, XLogP of -0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101117842 is sourced from PubChem (CID 101117842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).