2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C11H9F3N4O2 — CID 86612672

IUPAC2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1ccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)3-2-10(6-15,7-16)8-17-4-1-9(5-17)18(19)20/h1,4-5H,2-3,8H2
InChIKeyAQQYRKSUMVPDFE-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.77
Rot. Bonds5

About 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612672) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612672
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1ccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)3-2-10(6-15,7-16)8-17-4-1-9(5-17)18(19)20/h1,4-5H,2-3,8H2
InChIKeyAQQYRKSUMVPDFE-UHFFFAOYSA-N
XLogP2.77
TPSA95.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,5,5-trifluoro-2-isocyano-2-[(3-nitropyrrol-1-yl)methyl]pentanenitrile
CID 58880265
2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22235017
2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 86612644
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
3-nitro-1-(thiophen-2-ylmethyl)pyrrole
CID 14910433
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198257
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
2,4-dinitro-N-(2,2,2-trifluoroethyl)aniline
CID 54929661
3-(4-nitrophenyl)-1-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 79264850

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612672) is 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cn1ccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is AQQYRKSUMVPDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)3-2-10(6-15,7-16)8-17-4-1-9(5-17)18(19)20/h1,4-5H,2-3,8H2.
What are the key properties of 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 286.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitropyrrol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).