5-bromo-2,3-dimethoxy-6-methylbenzonitrile

C10H10BrNO2 — CID 117393170

IUPAC5-bromo-2,3-dimethoxy-6-methylbenzonitrile
SMILESCOc1cc(Br)c(C)c(C#N)c1OC
InChIInChI=1S/C10H10BrNO2/c1-6-7(5-12)10(14-3)9(13-2)4-8(6)11/h4H,1-3H3
InChIKeyPZXZFSLZARBWRG-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.65
Rot. Bonds2

About 5-bromo-2,3-dimethoxy-6-methylbenzonitrile

5-bromo-2,3-dimethoxy-6-methylbenzonitrile (PubChem CID 117393170) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 5-bromo-2,3-dimethoxy-6-methylbenzonitrile.

Molecular Properties

Compound Name5-bromo-2,3-dimethoxy-6-methylbenzonitrile
PubChem CID117393170
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name5-bromo-2,3-dimethoxy-6-methylbenzonitrile
SMILESCOc1cc(Br)c(C)c(C#N)c1OC
InChIInChI=1S/C10H10BrNO2/c1-6-7(5-12)10(14-3)9(13-2)4-8(6)11/h4H,1-3H3
InChIKeyPZXZFSLZARBWRG-UHFFFAOYSA-N
XLogP2.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
CID 117361663
2-bromo-6-methoxy-4-methylbenzonitrile
CID 131293442
3-bromo-6-methoxy-2,4-dimethylbenzonitrile
CID 50883121
2,6-di(propan-2-yl)-4-(3,4,5-trimethoxyphenyl)benzonitrile
CID 122220607
3,4,5-trimethoxybenzene-1,2-dicarbonitrile
CID 162965127
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
CID 117286568
2,3-dimethoxynaphthalene-1-carbonitrile
CID 177120866
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84804582
6-bromo-4-fluoro-2,3-dimethoxybenzonitrile
CID 117403749

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dimethoxy-6-methylbenzonitrile?
The IUPAC name of 5-bromo-2,3-dimethoxy-6-methylbenzonitrile (CID 117393170) is 5-bromo-2,3-dimethoxy-6-methylbenzonitrile.
What is the SMILES notation for 5-bromo-2,3-dimethoxy-6-methylbenzonitrile?
The canonical SMILES for 5-bromo-2,3-dimethoxy-6-methylbenzonitrile is COc1cc(Br)c(C)c(C#N)c1OC.
What is the InChIKey of 5-bromo-2,3-dimethoxy-6-methylbenzonitrile?
The InChIKey is PZXZFSLZARBWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-6-7(5-12)10(14-3)9(13-2)4-8(6)11/h4H,1-3H3.
What are the key properties of 5-bromo-2,3-dimethoxy-6-methylbenzonitrile?
5-bromo-2,3-dimethoxy-6-methylbenzonitrile has a molecular weight of 256.10 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dimethoxy-6-methylbenzonitrile is sourced from PubChem (CID 117393170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).