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

C12H10BrN — CID 170466130

IUPAC2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
SMILESCc1ccc(C#CCCBr)c(C#N)c1
InChIInChI=1S/C12H10BrN/c1-10-5-6-11(4-2-3-7-13)12(8-10)9-14/h5-6,8H,3,7H2,1H3
InChIKeyYGWPWDOPDFWOQY-UHFFFAOYSA-N
MW248.12 g/mol
LogP3.00
Rot. Bonds1

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

2-(4-bromobut-1-ynyl)-5-methylbenzonitrile (PubChem CID 170466130) has the molecular formula C12H10BrN and a molecular weight of 248.12 g/mol. Its IUPAC name is 2-(4-bromobut-1-ynyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
PubChem CID170466130
Molecular FormulaC12H10BrN
Molecular Weight248.12 g/mol
Exact Mass247.00
IUPAC Name2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
SMILESCc1ccc(C#CCCBr)c(C#N)c1
InChIInChI=1S/C12H10BrN/c1-10-5-6-11(4-2-3-7-13)12(8-10)9-14/h5-6,8H,3,7H2,1H3
InChIKeyYGWPWDOPDFWOQY-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

2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
CID 170466558
2-(3-hydroxyprop-1-ynyl)-4-methylbenzonitrile
CID 169485052
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
2-(3-bromoprop-1-ynyl)-1,4-dimethylbenzene
CID 126971803
2-(3-bromopropyl)-4-methylbenzonitrile
CID 118842216
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
2-bromo-5-methylbenzonitrile
CID 12557201
[4-(4-bromobut-1-ynyl)-3-methylphenyl]methanol
CID 170466013
4,5-bis(pent-1-ynyl)benzene-1,2-dicarbonitrile
CID 10682782
ethane;2-iodo-4-methylbenzonitrile
CID 143801639
2-(3-bromo-1,2-dihydroxypropyl)-4-methylbenzonitrile
CID 171860045

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-ynyl)-5-methylbenzonitrile?
The IUPAC name of 2-(4-bromobut-1-ynyl)-5-methylbenzonitrile (CID 170466130) is 2-(4-bromobut-1-ynyl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(4-bromobut-1-ynyl)-5-methylbenzonitrile?
The canonical SMILES for 2-(4-bromobut-1-ynyl)-5-methylbenzonitrile is Cc1ccc(C#CCCBr)c(C#N)c1.
What is the InChIKey of 2-(4-bromobut-1-ynyl)-5-methylbenzonitrile?
The InChIKey is YGWPWDOPDFWOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN/c1-10-5-6-11(4-2-3-7-13)12(8-10)9-14/h5-6,8H,3,7H2,1H3.
What are the key properties of 2-(4-bromobut-1-ynyl)-5-methylbenzonitrile?
2-(4-bromobut-1-ynyl)-5-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 2-(4-bromobut-1-ynyl)-5-methylbenzonitrile is sourced from PubChem (CID 170466130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).