5-(4-bromobut-1-ynyl)-2-methylbenzonitrile

C12H10BrN — CID 170466107

IUPAC5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
SMILESCc1ccc(C#CCCBr)cc1C#N
InChIInChI=1S/C12H10BrN/c1-10-5-6-11(4-2-3-7-13)8-12(10)9-14/h5-6,8H,3,7H2,1H3
InChIKeySHFNADUPTBAAQV-UHFFFAOYSA-N
MW248.12 g/mol
LogP3.00
Rot. Bonds1

About 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile

5-(4-bromobut-1-ynyl)-2-methylbenzonitrile (PubChem CID 170466107) has the molecular formula C12H10BrN and a molecular weight of 248.12 g/mol. Its IUPAC name is 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
PubChem CID170466107
Molecular FormulaC12H10BrN
Molecular Weight248.12 g/mol
Exact Mass247.00
IUPAC Name5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
SMILESCc1ccc(C#CCCBr)cc1C#N
InChIInChI=1S/C12H10BrN/c1-10-5-6-11(4-2-3-7-13)8-12(10)9-14/h5-6,8H,3,7H2,1H3
InChIKeySHFNADUPTBAAQV-UHFFFAOYSA-N
XLogP3.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.12
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-hydroxybut-1-ynyl)-2-methylbenzonitrile
CID 130536539
4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene
CID 170465611
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
5-ethynyl-2-methylbenzonitrile
CID 130536569
4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
CID 170467104
5-(4-bromobut-1-ynyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 170466063
[3-(4-bromobut-1-ynyl)-4-methylphenyl]methanol
CID 170466010
5-(3-bromopropyl)-2-methylbenzonitrile
CID 130779201
4-methyl-3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486578
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile?
The IUPAC name of 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile (CID 170466107) is 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile.
What is the SMILES notation for 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile?
The canonical SMILES for 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile is Cc1ccc(C#CCCBr)cc1C#N.
What is the InChIKey of 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile?
The InChIKey is SHFNADUPTBAAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN/c1-10-5-6-11(4-2-3-7-13)8-12(10)9-14/h5-6,8H,3,7H2,1H3.
What are the key properties of 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile?
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile has a molecular weight of 248.12 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-ynyl)-2-methylbenzonitrile is sourced from PubChem (CID 170466107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).