CID 157038856

C8H6BBrN2O — CID 157038856

IUPAC—
SMILES[B]/C(=C/N)C(=O)c1cccc(Br)n1
InChIInChI=1S/C8H6BBrN2O/c9-5(4-11)8(13)6-2-1-3-7(10)12-6/h1-4H,11H2/b5-4+
InChIKeyCPJDUNMESIXSDY-SNAWJCMRSA-N
MW236.87 g/mol
LogP1.00
Rot. Bonds2

About CID 157038856

CID 157038856 (PubChem CID 157038856) has the molecular formula C8H6BBrN2O and a molecular weight of 236.87 g/mol.

Molecular Properties

Compound NameCID 157038856
PubChem CID157038856
Molecular FormulaC8H6BBrN2O
Molecular Weight236.87 g/mol
Exact Mass235.98
IUPAC Name—
SMILES[B]/C(=C/N)C(=O)c1cccc(Br)n1
InChIInChI=1S/C8H6BBrN2O/c9-5(4-11)8(13)6-2-1-3-7(10)12-6/h1-4H,11H2/b5-4+
InChIKeyCPJDUNMESIXSDY-SNAWJCMRSA-N
XLogP1.00
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.87
LogP ≤ 51.00
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromopyridine-2-carboxylate
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(6-bromo-2-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone
CID 103917023
1-(6-bromo-2-pyridinyl)ethenol
CID 143676392
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CID 18668624
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CID 160675403
(6-bromo-2-pyridinyl)-quinolin-2-ylmethanone
CID 44606028
methylsulfonyl 6-bromopyridine-2-carboxylate
CID 166518584
6-bromo-N-prop-2-ynoxypyridine-2-carboxamide
CID 130744453
(6-bromo-2-pyridinyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 166910014
1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one
CID 118670699

Frequently Asked Questions

What is the IUPAC name of CID 157038856?
The IUPAC name of CID 157038856 (CID 157038856) is not available.
What is the SMILES notation for CID 157038856?
The canonical SMILES for CID 157038856 is [B]/C(=C/N)C(=O)c1cccc(Br)n1.
What is the InChIKey of CID 157038856?
The InChIKey is CPJDUNMESIXSDY-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H6BBrN2O/c9-5(4-11)8(13)6-2-1-3-7(10)12-6/h1-4H,11H2/b5-4+.
What are the key properties of CID 157038856?
CID 157038856 has a molecular weight of 236.87 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157038856 is sourced from PubChem (CID 157038856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).