2-(2-bromoacetyl)-5-methoxybenzonitrile

C10H8BrNO2 — CID 130066531

IUPAC2-(2-bromoacetyl)-5-methoxybenzonitrile
SMILESCOc1ccc(C(=O)CBr)c(C#N)c1
InChIInChI=1S/C10H8BrNO2/c1-14-8-2-3-9(10(13)5-11)7(4-8)6-12/h2-4H,5H2,1H3
InChIKeyMIKTWCSLPOVIOK-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.14
Rot. Bonds3

About 2-(2-bromoacetyl)-5-methoxybenzonitrile

2-(2-bromoacetyl)-5-methoxybenzonitrile (PubChem CID 130066531) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-5-methoxybenzonitrile
PubChem CID130066531
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name2-(2-bromoacetyl)-5-methoxybenzonitrile
SMILESCOc1ccc(C(=O)CBr)c(C#N)c1
InChIInChI=1S/C10H8BrNO2/c1-14-8-2-3-9(10(13)5-11)7(4-8)6-12/h2-4H,5H2,1H3
InChIKeyMIKTWCSLPOVIOK-UHFFFAOYSA-N
XLogP2.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoacetyl)-5-nitrobenzonitrile
CID 88928904
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone
CID 22121484
3-(2-bromoacetyl)-7-methoxy-1H-quinolin-2-one
CID 22638606
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
5-methoxy-2-(2-oxopropoxy)benzonitrile
CID 2917169
4-(2-bromoacetyl)-2,3-dichlorobenzonitrile
CID 171008228

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-5-methoxybenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-5-methoxybenzonitrile (CID 130066531) is 2-(2-bromoacetyl)-5-methoxybenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-5-methoxybenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-5-methoxybenzonitrile is COc1ccc(C(=O)CBr)c(C#N)c1.
What is the InChIKey of 2-(2-bromoacetyl)-5-methoxybenzonitrile?
The InChIKey is MIKTWCSLPOVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c1-14-8-2-3-9(10(13)5-11)7(4-8)6-12/h2-4H,5H2,1H3.
What are the key properties of 2-(2-bromoacetyl)-5-methoxybenzonitrile?
2-(2-bromoacetyl)-5-methoxybenzonitrile has a molecular weight of 254.08 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-5-methoxybenzonitrile is sourced from PubChem (CID 130066531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).