5-amino-3-methyl-2H-pyrrole-4-carbonitrile

C6H7N3 — CID 45092500

IUPAC5-amino-3-methyl-2H-pyrrole-4-carbonitrile
SMILESCC1=C(C#N)C(N)=NC1
InChIInChI=1S/C6H7N3/c1-4-3-9-6(8)5(4)2-7/h3H2,1H3,(H2,8,9)
InChIKeyZRPGLFOVMSSXQJ-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.20
Rot. Bonds

About 5-amino-3-methyl-2H-pyrrole-4-carbonitrile

5-amino-3-methyl-2H-pyrrole-4-carbonitrile (PubChem CID 45092500) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 5-amino-3-methyl-2H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-methyl-2H-pyrrole-4-carbonitrile
PubChem CID45092500
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name5-amino-3-methyl-2H-pyrrole-4-carbonitrile
SMILESCC1=C(C#N)C(N)=NC1
InChIInChI=1S/C6H7N3/c1-4-3-9-6(8)5(4)2-7/h3H2,1H3,(H2,8,9)
InChIKeyZRPGLFOVMSSXQJ-UHFFFAOYSA-N
XLogP0.20
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-2H-pyrrole-4-carbonitrile?
The IUPAC name of 5-amino-3-methyl-2H-pyrrole-4-carbonitrile (CID 45092500) is 5-amino-3-methyl-2H-pyrrole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-methyl-2H-pyrrole-4-carbonitrile?
The canonical SMILES for 5-amino-3-methyl-2H-pyrrole-4-carbonitrile is CC1=C(C#N)C(N)=NC1.
What is the InChIKey of 5-amino-3-methyl-2H-pyrrole-4-carbonitrile?
The InChIKey is ZRPGLFOVMSSXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-4-3-9-6(8)5(4)2-7/h3H2,1H3,(H2,8,9).
What are the key properties of 5-amino-3-methyl-2H-pyrrole-4-carbonitrile?
5-amino-3-methyl-2H-pyrrole-4-carbonitrile has a molecular weight of 121.14 g/mol, XLogP of 0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-2H-pyrrole-4-carbonitrile is sourced from PubChem (CID 45092500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).