5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile

C10H7BrN2O — CID 170466063

IUPAC5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C#CCCBr)c[nH]c1=O
InChIInChI=1S/C10H7BrN2O/c11-4-2-1-3-8-5-9(6-12)10(14)13-7-8/h5,7H,2,4H2,(H,13,14)
InChIKeyCHTQARMMUUIDKO-UHFFFAOYSA-N
MW251.08 g/mol
LogP1.38
Rot. Bonds1

About 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile

5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 170466063) has the molecular formula C10H7BrN2O and a molecular weight of 251.08 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID170466063
Molecular FormulaC10H7BrN2O
Molecular Weight251.08 g/mol
Exact Mass249.97
IUPAC Name5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(C#CCCBr)c[nH]c1=O
InChIInChI=1S/C10H7BrN2O/c11-4-2-1-3-8-5-9(6-12)10(14)13-7-8/h5,7H,2,4H2,(H,13,14)
InChIKeyCHTQARMMUUIDKO-UHFFFAOYSA-N
XLogP1.38
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromobut-1-ynyl)-3-methyl-1H-pyridin-2-one
CID 170465835
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107
5-iodo-2-oxo-1H-pyridine-3-carbonitrile
CID 45480261
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
5-(4-bromobut-1-ynyl)isoindole-1,3-dione
CID 170466846
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558
5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one
CID 169484841
(5-cyano-6-oxo-1H-pyridin-3-yl)boronic acid
CID 91882730
6-(4-bromobut-1-ynyl)-1H-indole-2,3-dione
CID 170466844
6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one
CID 170466883
4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
CID 170467104

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 170466063) is 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile is N#Cc1cc(C#CCCBr)c[nH]c1=O.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is CHTQARMMUUIDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O/c11-4-2-1-3-8-5-9(6-12)10(14)13-7-8/h5,7H,2,4H2,(H,13,14).
What are the key properties of 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile?
5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 251.08 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 170466063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).