3-(2-bromoethyl)-4-methoxybenzonitrile

C10H10BrNO — CID 174578296

IUPAC3-(2-bromoethyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CCBr
InChIInChI=1S/C10H10BrNO/c1-13-10-3-2-8(7-12)6-9(10)4-5-11/h2-3,6H,4-5H2,1H3
InChIKeyXYRMQXWEERGADO-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.50
Rot. Bonds3

About 3-(2-bromoethyl)-4-methoxybenzonitrile

3-(2-bromoethyl)-4-methoxybenzonitrile (PubChem CID 174578296) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 3-(2-bromoethyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-bromoethyl)-4-methoxybenzonitrile
PubChem CID174578296
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name3-(2-bromoethyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CCBr
InChIInChI=1S/C10H10BrNO/c1-13-10-3-2-8(7-12)6-9(10)4-5-11/h2-3,6H,4-5H2,1H3
InChIKeyXYRMQXWEERGADO-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
4-(2-bromoethyl)-3-iodobenzonitrile
CID 174450603
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
4-ethoxy-3-propylbenzonitrile
CID 142917142
3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile
CID 103893874
4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177614
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
CID 107098307
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
4-methoxy-3-(triazol-1-ylmethyl)benzonitrile
CID 91649200

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-4-methoxybenzonitrile?
The IUPAC name of 3-(2-bromoethyl)-4-methoxybenzonitrile (CID 174578296) is 3-(2-bromoethyl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(2-bromoethyl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(2-bromoethyl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1CCBr.
What is the InChIKey of 3-(2-bromoethyl)-4-methoxybenzonitrile?
The InChIKey is XYRMQXWEERGADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-13-10-3-2-8(7-12)6-9(10)4-5-11/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-(2-bromoethyl)-4-methoxybenzonitrile?
3-(2-bromoethyl)-4-methoxybenzonitrile has a molecular weight of 240.10 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-4-methoxybenzonitrile is sourced from PubChem (CID 174578296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).