1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile

C13H14BrNO — CID 84811748

IUPAC1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile
SMILESCOc1c(C)c(C2(C#N)CC2)cc(C)c1Br
InChIInChI=1S/C13H14BrNO/c1-8-6-10(13(7-15)4-5-13)9(2)12(16-3)11(8)14/h6H,4-5H2,1-3H3
InChIKeyMXWANQZHUHNVNS-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.63
Rot. Bonds2

About 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile

1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile (PubChem CID 84811748) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile
PubChem CID84811748
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile
SMILESCOc1c(C)c(C2(C#N)CC2)cc(C)c1Br
InChIInChI=1S/C13H14BrNO/c1-8-6-10(13(7-15)4-5-13)9(2)12(16-3)11(8)14/h6H,4-5H2,1-3H3
InChIKeyMXWANQZHUHNVNS-UHFFFAOYSA-N
XLogP3.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-2-methoxy-3,5-dimethylphenyl)cyclopropane-1-carbonitrile
CID 84785258
1-(3-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carbonitrile
CID 84811736
1-(2-methoxy-5-methylphenyl)cyclopropane-1-carbonitrile
CID 43119027
1-(4-bromo-3-chloro-2-methoxyphenyl)cyclopropane-1-carbonitrile
CID 84813856
1-(5-bromo-2-methylphenyl)cyclopropane-1-carbonitrile
CID 83716267
1-(4,5-difluoro-2-methylphenyl)cyclopropane-1-carbonitrile
CID 84772596
1-(3,5-difluoro-2-hydroxy-4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 84789933
1-(4-bromo-2-fluoro-3-methoxy-5-methylphenyl)cyclopentan-1-amine
CID 117486628
1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile
CID 83713796
1-(2-methoxy-5-methylphenyl)cyclohexane-1-carbonitrile
CID 28937677
1-(3-chloro-2,4-dihydroxy-5-methylphenyl)cyclopropane-1-carbonitrile
CID 84789379
3-bromo-6-methoxy-2,4-dimethylbenzonitrile
CID 50883121

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile (CID 84811748) is 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile is COc1c(C)c(C2(C#N)CC2)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile?
The InChIKey is MXWANQZHUHNVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c1-8-6-10(13(7-15)4-5-13)9(2)12(16-3)11(8)14/h6H,4-5H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile?
1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile has a molecular weight of 280.16 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 84811748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).