3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile

C7H3Br2N3 — CID 21459535

IUPAC3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile
SMILESCn1c(Br)c(C#N)c(Br)c1C#N
InChIInChI=1S/C7H3Br2N3/c1-12-5(3-11)6(8)4(2-10)7(12)9/h1H3
InChIKeyJPNJRIBXMFTIPT-UHFFFAOYSA-N
MW288.93 g/mol
LogP2.29
Rot. Bonds

About 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile

3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile (PubChem CID 21459535) has the molecular formula C7H3Br2N3 and a molecular weight of 288.93 g/mol. Its IUPAC name is 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile.

Molecular Properties

Compound Name3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile
PubChem CID21459535
Molecular FormulaC7H3Br2N3
Molecular Weight288.93 g/mol
Exact Mass286.87
IUPAC Name3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile
SMILESCn1c(Br)c(C#N)c(Br)c1C#N
InChIInChI=1S/C7H3Br2N3/c1-12-5(3-11)6(8)4(2-10)7(12)9/h1H3
InChIKeyJPNJRIBXMFTIPT-UHFFFAOYSA-N
XLogP2.29
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.93
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile?
The IUPAC name of 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile (CID 21459535) is 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile.
What is the SMILES notation for 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile?
The canonical SMILES for 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile is Cn1c(Br)c(C#N)c(Br)c1C#N.
What is the InChIKey of 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile?
The InChIKey is JPNJRIBXMFTIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br2N3/c1-12-5(3-11)6(8)4(2-10)7(12)9/h1H3.
What are the key properties of 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile?
3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile has a molecular weight of 288.93 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-methylpyrrole-2,4-dicarbonitrile is sourced from PubChem (CID 21459535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).