1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile

C12H10FIN2O — CID 114029268

IUPAC1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)c1ccc(F)cc1I
InChIInChI=1S/C12H10FIN2O/c13-8-3-4-10(11(14)6-8)12(17)16-5-1-2-9(16)7-15/h3-4,6,9H,1-2,5H2
InChIKeyNSEXPTWRGUWOOI-UHFFFAOYSA-N
MW344.13 g/mol
LogP2.56
Rot. Bonds1

About 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile

1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile (PubChem CID 114029268) has the molecular formula C12H10FIN2O and a molecular weight of 344.13 g/mol. Its IUPAC name is 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile
PubChem CID114029268
Molecular FormulaC12H10FIN2O
Molecular Weight344.13 g/mol
Exact Mass343.98
IUPAC Name1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)c1ccc(F)cc1I
InChIInChI=1S/C12H10FIN2O/c13-8-3-4-10(11(14)6-8)12(17)16-5-1-2-9(16)7-15/h3-4,6,9H,1-2,5H2
InChIKeyNSEXPTWRGUWOOI-UHFFFAOYSA-N
XLogP2.56
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 113399970
1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carbonitrile
CID 79016668
(4-fluoro-2-iodophenyl)-(2-methylazepan-1-yl)methanone
CID 113236236
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 107671433
[2-(aminomethyl)piperidin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 113265487
(4-fluoro-2-iodophenyl)-piperidin-1-ylmethanone
CID 103615017
1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
CID 107729572
1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
CID 115369074
1-(3-fluoropyridine-4-carbonyl)piperidine-2-carbonitrile
CID 64949689
1-(4-fluoro-2-iodobenzoyl)piperidine-3-carboxamide
CID 103617048
(4-fluoro-2-iodophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646487
1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carbonitrile
CID 106501014

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile (CID 114029268) is 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)c1ccc(F)cc1I.
What is the InChIKey of 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile?
The InChIKey is NSEXPTWRGUWOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FIN2O/c13-8-3-4-10(11(14)6-8)12(17)16-5-1-2-9(16)7-15/h3-4,6,9H,1-2,5H2.
What are the key properties of 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile?
1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile has a molecular weight of 344.13 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 114029268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).