2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile

C14H14BrN3O — CID 82859087

IUPAC2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCOc1cc(Br)cc(-n2c(C)c(C)c(C#N)c2N)c1
InChIInChI=1S/C14H14BrN3O/c1-8-9(2)18(14(17)13(8)7-16)11-4-10(15)5-12(6-11)19-3/h4-6H,17H2,1-3H3
InChIKeyCYSZAXAKKUEPRD-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.32
Rot. Bonds2

About 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile

2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 82859087) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID82859087
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCOc1cc(Br)cc(-n2c(C)c(C)c(C#N)c2N)c1
InChIInChI=1S/C14H14BrN3O/c1-8-9(2)18(14(17)13(8)7-16)11-4-10(15)5-12(6-11)19-3/h4-6H,17H2,1-3H3
InChIKeyCYSZAXAKKUEPRD-UHFFFAOYSA-N
XLogP3.32
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile (CID 82859087) is 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile is COc1cc(Br)cc(-n2c(C)c(C)c(C#N)c2N)c1.
What is the InChIKey of 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is CYSZAXAKKUEPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-8-9(2)18(14(17)13(8)7-16)11-4-10(15)5-12(6-11)19-3/h4-6H,17H2,1-3H3.
What are the key properties of 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile?
2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 320.19 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-bromo-5-methoxyphenyl)-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 82859087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).