2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile

C10H10BrNO2 — CID 54857282

IUPAC2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(Br)c1OC
InChIInChI=1S/C10H10BrNO2/c1-13-9-6-7(3-4-12)5-8(11)10(9)14-2/h5-6H,3H2,1-2H3
InChIKeyDRGDMDGVALWETE-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.53
Rot. Bonds3

About 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile

2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile (PubChem CID 54857282) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
PubChem CID54857282
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
SMILESCOc1cc(CC#N)cc(Br)c1OC
InChIInChI=1S/C10H10BrNO2/c1-13-9-6-7(3-4-12)5-8(11)10(9)14-2/h5-6H,3H2,1-2H3
InChIKeyDRGDMDGVALWETE-UHFFFAOYSA-N
XLogP2.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile
CID 11185144
2-(3-iodo-4,5-dimethoxyphenyl)acetonitrile
CID 15133320
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639
2-(3,4-dimethoxy-5-propylphenyl)acetonitrile
CID 19838260
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587232
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
(3-bromo-4,5-dimethoxyphenyl)methanesulfonamide
CID 165443466
1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene
CID 47471698
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile (CID 54857282) is 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile is COc1cc(CC#N)cc(Br)c1OC.
What is the InChIKey of 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile?
The InChIKey is DRGDMDGVALWETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-13-9-6-7(3-4-12)5-8(11)10(9)14-2/h5-6H,3H2,1-2H3.
What are the key properties of 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile?
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile has a molecular weight of 256.10 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 54857282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).