CID 59716380

C6H4BrN — CID 59716380

IUPAC—
SMILES[CH]c1cccc(Br)n1
InChIInChI=1S/C6H4BrN/c1-5-3-2-4-6(7)8-5/h1-4H
InChIKeyKROKLMJQRHYATG-UHFFFAOYSA-N
MW170.01 g/mol
LogP1.90
Rot. Bonds

About CID 59716380

CID 59716380 (PubChem CID 59716380) has the molecular formula C6H4BrN and a molecular weight of 170.01 g/mol.

Molecular Properties

Compound NameCID 59716380
PubChem CID59716380
Molecular FormulaC6H4BrN
Molecular Weight170.01 g/mol
Exact Mass168.95
IUPAC Name—
SMILES[CH]c1cccc(Br)n1
InChIInChI=1S/C6H4BrN/c1-5-3-2-4-6(7)8-5/h1-4H
InChIKeyKROKLMJQRHYATG-UHFFFAOYSA-N
XLogP1.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.01
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59716380?
The IUPAC name of CID 59716380 (CID 59716380) is not available.
What is the SMILES notation for CID 59716380?
The canonical SMILES for CID 59716380 is [CH]c1cccc(Br)n1.
What is the InChIKey of CID 59716380?
The InChIKey is KROKLMJQRHYATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN/c1-5-3-2-4-6(7)8-5/h1-4H.
What are the key properties of CID 59716380?
CID 59716380 has a molecular weight of 170.01 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59716380 is sourced from PubChem (CID 59716380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).