5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile

C11H7F2N3O — CID 57336429

IUPAC5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile
SMILESN#CC1=C(N)N(c2cc(F)ccc2F)C(=O)C1
InChIInChI=1S/C11H7F2N3O/c12-7-1-2-8(13)9(4-7)16-10(17)3-6(5-14)11(16)15/h1-2,4H,3,15H2
InChIKeyKTXJKMHMKJWSBU-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.40
Rot. Bonds1

About 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile

5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile (PubChem CID 57336429) has the molecular formula C11H7F2N3O and a molecular weight of 235.19 g/mol. Its IUPAC name is 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile
PubChem CID57336429
Molecular FormulaC11H7F2N3O
Molecular Weight235.19 g/mol
Exact Mass235.06
IUPAC Name5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile
SMILESN#CC1=C(N)N(c2cc(F)ccc2F)C(=O)C1
InChIInChI=1S/C11H7F2N3O/c12-7-1-2-8(13)9(4-7)16-10(17)3-6(5-14)11(16)15/h1-2,4H,3,15H2
InChIKeyKTXJKMHMKJWSBU-UHFFFAOYSA-N
XLogP1.40
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile (CID 57336429) is 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile is N#CC1=C(N)N(c2cc(F)ccc2F)C(=O)C1.
What is the InChIKey of 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile?
The InChIKey is KTXJKMHMKJWSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O/c12-7-1-2-8(13)9(4-7)16-10(17)3-6(5-14)11(16)15/h1-2,4H,3,15H2.
What are the key properties of 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile?
5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile has a molecular weight of 235.19 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,5-difluorophenyl)-2-oxo-3H-pyrrole-4-carbonitrile is sourced from PubChem (CID 57336429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).