3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C11H10IN3O3 — CID 94401559

IUPAC3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(I)c(O[C@@H]2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10IN3O3/c12-9-3-7(5-13)4-10(15(16)17)11(9)18-8-1-2-14-6-8/h3-4,8,14H,1-2,6H2/t8-/m1/s1
InChIKeyLXWLEAPQTOLEFU-MRVPVSSYSA-N
MW359.12 g/mol
LogP1.81
Rot. Bonds3

About 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 94401559) has the molecular formula C11H10IN3O3 and a molecular weight of 359.12 g/mol. Its IUPAC name is 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID94401559
Molecular FormulaC11H10IN3O3
Molecular Weight359.12 g/mol
Exact Mass358.98
IUPAC Name3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(I)c(O[C@@H]2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10IN3O3/c12-9-3-7(5-13)4-10(15(16)17)11(9)18-8-1-2-14-6-8/h3-4,8,14H,1-2,6H2/t8-/m1/s1
InChIKeyLXWLEAPQTOLEFU-MRVPVSSYSA-N
XLogP1.81
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.12
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-pyrrolidin-3-yloxybenzonitrile
CID 62327417
4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 107391696
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
CID 102818065
4-[2-(1,3-dioxan-2-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 66472748
5-nitro-6-(pyrrolidin-3-ylmethoxy)pyridine-3-carbonitrile
CID 103473285
3-(4-methyl-3-nitrophenoxy)pyrrolidine
CID 62911830
6-bromo-3-nitro-4-pyrrolidin-3-yloxyquinoline
CID 62347950
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533
4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
CID 103067122
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile
CID 83153705

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 94401559) is 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(I)c(O[C@@H]2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is LXWLEAPQTOLEFU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10IN3O3/c12-9-3-7(5-13)4-10(15(16)17)11(9)18-8-1-2-14-6-8/h3-4,8,14H,1-2,6H2/t8-/m1/s1.
What are the key properties of 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 359.12 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 94401559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).