CID 164551635

C5H2BBrN2O2 — CID 164551635

IUPAC—
SMILES[B]c1cnc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C5H2BBrN2O2/c6-3-2-8-5(7)1-4(3)9(10)11/h1-2H
InChIKeyBTUJFLWOTQXAHI-UHFFFAOYSA-N
MW212.80 g/mol
LogP0.55
Rot. Bonds1

About CID 164551635

CID 164551635 (PubChem CID 164551635) has the molecular formula C5H2BBrN2O2 and a molecular weight of 212.80 g/mol.

Molecular Properties

Compound NameCID 164551635
PubChem CID164551635
Molecular FormulaC5H2BBrN2O2
Molecular Weight212.80 g/mol
Exact Mass211.94
IUPAC Name—
SMILES[B]c1cnc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C5H2BBrN2O2/c6-3-2-8-5(7)1-4(3)9(10)11/h1-2H
InChIKeyBTUJFLWOTQXAHI-UHFFFAOYSA-N
XLogP0.55
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.80
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 155702355
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CID 89241048
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Frequently Asked Questions

What is the IUPAC name of CID 164551635?
The IUPAC name of CID 164551635 (CID 164551635) is not available.
What is the SMILES notation for CID 164551635?
The canonical SMILES for CID 164551635 is [B]c1cnc(Br)cc1[N+](=O)[O-].
What is the InChIKey of CID 164551635?
The InChIKey is BTUJFLWOTQXAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2BBrN2O2/c6-3-2-8-5(7)1-4(3)9(10)11/h1-2H.
What are the key properties of CID 164551635?
CID 164551635 has a molecular weight of 212.80 g/mol, XLogP of 0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164551635 is sourced from PubChem (CID 164551635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).