CID 18413708

C5H6BN+ — CID 18413708

IUPAC—
SMILES[B].c1cc[nH+]cc1
InChIInChI=1S/C5H5N.B/c1-2-4-6-5-3-1;/h1-5H;/p+1
InChIKeyNNTOJPXOCKCMKR-UHFFFAOYSA-O
MW90.92 g/mol
LogP0.12
Rot. Bonds

About CID 18413708

CID 18413708 (PubChem CID 18413708) has the molecular formula C5H6BN+ and a molecular weight of 90.92 g/mol.

Molecular Properties

Compound NameCID 18413708
PubChem CID18413708
Molecular FormulaC5H6BN+
Molecular Weight90.92 g/mol
Exact Mass91.06
IUPAC Name—
SMILES[B].c1cc[nH+]cc1
InChIInChI=1S/C5H5N.B/c1-2-4-6-5-3-1;/h1-5H;/p+1
InChIKeyNNTOJPXOCKCMKR-UHFFFAOYSA-O
XLogP0.12
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.92
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Pyridine
CID 1049
4-Aminopyridine
CID 1727
2-Vinylpyridine
CID 7521
Betahistine
CID 2366
2-Pyridineethanamine
CID 75919
Rivanicline
CID 5310967
3-Pyridinemethanamine
CID 31018
3-Aminopyridine
CID 10009
Pyridine N-Oxide
CID 12753
2-Pyridinemethanamine
CID 19509
4-Pyridinemethanamine
CID 77317
Pyridine-D5
CID 558519

Frequently Asked Questions

What is the IUPAC name of CID 18413708?
The IUPAC name of CID 18413708 (CID 18413708) is not available.
What is the SMILES notation for CID 18413708?
The canonical SMILES for CID 18413708 is [B].c1cc[nH+]cc1.
What is the InChIKey of CID 18413708?
The InChIKey is NNTOJPXOCKCMKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H5N.B/c1-2-4-6-5-3-1;/h1-5H;/p+1.
What are the key properties of CID 18413708?
CID 18413708 has a molecular weight of 90.92 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18413708 is sourced from PubChem (CID 18413708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).