2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile

C7H5BrN4 — CID 130154184

IUPAC2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile
SMILESCn1c(N)c(C#N)c(C#N)c1Br
InChIInChI=1S/C7H5BrN4/c1-12-6(8)4(2-9)5(3-10)7(12)11/h11H2,1H3
InChIKeySQDBOLDOWNIKOH-UHFFFAOYSA-N
MW225.05 g/mol
LogP1.11
Rot. Bonds

About 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile

2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile (PubChem CID 130154184) has the molecular formula C7H5BrN4 and a molecular weight of 225.05 g/mol. Its IUPAC name is 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile
PubChem CID130154184
Molecular FormulaC7H5BrN4
Molecular Weight225.05 g/mol
Exact Mass223.97
IUPAC Name2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile
SMILESCn1c(N)c(C#N)c(C#N)c1Br
InChIInChI=1S/C7H5BrN4/c1-12-6(8)4(2-9)5(3-10)7(12)11/h11H2,1H3
InChIKeySQDBOLDOWNIKOH-UHFFFAOYSA-N
XLogP1.11
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile?
The IUPAC name of 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile (CID 130154184) is 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile.
What is the SMILES notation for 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile?
The canonical SMILES for 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile is Cn1c(N)c(C#N)c(C#N)c1Br.
What is the InChIKey of 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile?
The InChIKey is SQDBOLDOWNIKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN4/c1-12-6(8)4(2-9)5(3-10)7(12)11/h11H2,1H3.
What are the key properties of 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile?
2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile has a molecular weight of 225.05 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-1-methylpyrrole-3,4-dicarbonitrile is sourced from PubChem (CID 130154184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).