CID 134972637

C6H6N+ — CID 134972637

IUPAC—
SMILES[NH2+]=C1[C]C=CC=C1
InChIInChI=1S/C6H5N/c7-6-4-2-1-3-5-6/h1-4,7H/p+1
InChIKeyGURZMHZOIZBYPC-UHFFFAOYSA-O
MW92.12 g/mol
LogP-0.61
Rot. Bonds

About CID 134972637

CID 134972637 (PubChem CID 134972637) has the molecular formula C6H6N+ and a molecular weight of 92.12 g/mol.

Molecular Properties

Compound NameCID 134972637
PubChem CID134972637
Molecular FormulaC6H6N+
Molecular Weight92.12 g/mol
Exact Mass92.05
IUPAC Name—
SMILES[NH2+]=C1[C]C=CC=C1
InChIInChI=1S/C6H5N/c7-6-4-2-1-3-5-6/h1-4,7H/p+1
InChIKeyGURZMHZOIZBYPC-UHFFFAOYSA-O
XLogP-0.61
TPSA25.59 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.12
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134972637?
The IUPAC name of CID 134972637 (CID 134972637) is not available.
What is the SMILES notation for CID 134972637?
The canonical SMILES for CID 134972637 is [NH2+]=C1[C]C=CC=C1.
What is the InChIKey of CID 134972637?
The InChIKey is GURZMHZOIZBYPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H5N/c7-6-4-2-1-3-5-6/h1-4,7H/p+1.
What are the key properties of CID 134972637?
CID 134972637 has a molecular weight of 92.12 g/mol, XLogP of -0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134972637 is sourced from PubChem (CID 134972637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).