3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile

C8H4BrClN2O — CID 130153554

IUPAC3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc(Cl)ncc1Br
InChIInChI=1S/C8H4BrClN2O/c9-6-4-12-8(10)3-5(6)7(13)1-2-11/h3-4H,1H2
InChIKeyMMSYKOGNRBITBT-UHFFFAOYSA-N
MW259.49 g/mol
LogP2.59
Rot. Bonds2

About 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile

3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile (PubChem CID 130153554) has the molecular formula C8H4BrClN2O and a molecular weight of 259.49 g/mol. Its IUPAC name is 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile
PubChem CID130153554
Molecular FormulaC8H4BrClN2O
Molecular Weight259.49 g/mol
Exact Mass257.92
IUPAC Name3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc(Cl)ncc1Br
InChIInChI=1S/C8H4BrClN2O/c9-6-4-12-8(10)3-5(6)7(13)1-2-11/h3-4H,1H2
InChIKeyMMSYKOGNRBITBT-UHFFFAOYSA-N
XLogP2.59
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.49
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-chloropyridine-4-carboxylate
CID 26966728
2-[(5-bromo-2-chloropyridine-4-carbonyl)amino]acetic acid
CID 130572192
N-acetyl-5-bromo-2-chloropyridine-4-carboxamide
CID 130572297
propan-2-yl 5-bromo-2-chloropyridine-4-carboxylate
CID 130572345
5-bromo-2-chloro-N-(cyclopropylmethyl)pyridine-4-carboxamide
CID 130572235
5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide
CID 130572324
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
3-(3-bromo-2-hydroxy-5-methylphenyl)-3-oxopropanenitrile
CID 166111334
3-(3-bromo-5-chlorophenyl)-3-oxopropanenitrile
CID 98041795
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
CID 11832579
3-(5-bromo-2-methoxy-3-pyridinyl)-3-oxopropanenitrile;methyl 5-bromo-2-methoxypyridine-3-carboxylate
CID 158631727

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile (CID 130153554) is 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile is N#CCC(=O)c1cc(Cl)ncc1Br.
What is the InChIKey of 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile?
The InChIKey is MMSYKOGNRBITBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClN2O/c9-6-4-12-8(10)3-5(6)7(13)1-2-11/h3-4H,1H2.
What are the key properties of 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile?
3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile has a molecular weight of 259.49 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chloro-4-pyridinyl)-3-oxopropanenitrile is sourced from PubChem (CID 130153554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).