2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine

C9H6BrClN2O2 — CID 170466433

IUPAC2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Cl)cnc1C#CCCBr
InChIInChI=1S/C9H6BrClN2O2/c10-4-2-1-3-8-9(13(14)15)5-7(11)6-12-8/h5-6H,2,4H2
InChIKeyMSMRDYMYRGNBJQ-UHFFFAOYSA-N
MW289.52 g/mol
LogP2.78
Rot. Bonds2

About 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine

2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine (PubChem CID 170466433) has the molecular formula C9H6BrClN2O2 and a molecular weight of 289.52 g/mol. Its IUPAC name is 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine.

Molecular Properties

Compound Name2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine
PubChem CID170466433
Molecular FormulaC9H6BrClN2O2
Molecular Weight289.52 g/mol
Exact Mass287.93
IUPAC Name2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine
SMILESO=[N+]([O-])c1cc(Cl)cnc1C#CCCBr
InChIInChI=1S/C9H6BrClN2O2/c10-4-2-1-3-8-9(13(14)15)5-7(11)6-12-8/h5-6H,2,4H2
InChIKeyMSMRDYMYRGNBJQ-UHFFFAOYSA-N
XLogP2.78
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.52
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-3-nitro-2-pyridinyl)prop-2-yne-1-thiol
CID 169486893
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
CID 170465817
5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine
CID 170466692
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170466786
1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone
CID 170466996
6-(4-bromobut-1-ynyl)-5-methylpyridin-3-amine
CID 170465736
5-chloro-N-(2-methylbutan-2-yl)-3-nitropyridin-2-amine
CID 115746996
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine
CID 170465819
N'-(5-chloro-3-nitro-2-pyridinyl)-1-cyclopropylethane-1,2-diamine
CID 115301549

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine?
The IUPAC name of 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine (CID 170466433) is 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine.
What is the SMILES notation for 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine?
The canonical SMILES for 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine is O=[N+]([O-])c1cc(Cl)cnc1C#CCCBr.
What is the InChIKey of 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine?
The InChIKey is MSMRDYMYRGNBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O2/c10-4-2-1-3-8-9(13(14)15)5-7(11)6-12-8/h5-6H,2,4H2.
What are the key properties of 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine?
2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine has a molecular weight of 289.52 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine is sourced from PubChem (CID 170466433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).