2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile

C12H10BrNO — CID 170466558

IUPAC2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C#CCCBr)c1
InChIInChI=1S/C12H10BrNO/c1-15-12-6-5-11(9-14)10(8-12)4-2-3-7-13/h5-6,8H,3,7H2,1H3
InChIKeySSWMEUZPMLUGTN-UHFFFAOYSA-N
MW264.12 g/mol
LogP2.70
Rot. Bonds2

About 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile

2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile (PubChem CID 170466558) has the molecular formula C12H10BrNO and a molecular weight of 264.12 g/mol. Its IUPAC name is 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
PubChem CID170466558
Molecular FormulaC12H10BrNO
Molecular Weight264.12 g/mol
Exact Mass262.99
IUPAC Name2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C#CCCBr)c1
InChIInChI=1S/C12H10BrNO/c1-15-12-6-5-11(9-14)10(8-12)4-2-3-7-13/h5-6,8H,3,7H2,1H3
InChIKeySSWMEUZPMLUGTN-UHFFFAOYSA-N
XLogP2.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.12
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromobut-1-ynyl)-4-methoxyaniline
CID 170466182
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
2-(4-bromobut-1-ynyl)-5-methylbenzonitrile
CID 170466130
2-ethynyl-5-methoxybenzonitrile
CID 166529929
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
2-(aminomethyl)-4-methoxybenzonitrile
CID 22464511
2-(bromomethyl)-3-chloro-5-methoxybenzonitrile
CID 171015694
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
2-(cyanomethylamino)-5-methoxybenzonitrile
CID 86711312
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
1-(4-bromobut-1-ynyl)-3-chloro-5-methoxybenzene
CID 170465946
CID 157150366
CID 157150366

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile?
The IUPAC name of 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile (CID 170466558) is 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile is COc1ccc(C#N)c(C#CCCBr)c1.
What is the InChIKey of 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile?
The InChIKey is SSWMEUZPMLUGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO/c1-15-12-6-5-11(9-14)10(8-12)4-2-3-7-13/h5-6,8H,3,7H2,1H3.
What are the key properties of 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile?
2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile has a molecular weight of 264.12 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-ynyl)-4-methoxybenzonitrile is sourced from PubChem (CID 170466558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).