ethane;3-iodo-4-(4-nitrophenoxy)pyridine

C13H13IN2O3 — CID 91494066

IUPACethane;3-iodo-4-(4-nitrophenoxy)pyridine
SMILESCC.O=[N+]([O-])c1ccc(Oc2ccncc2I)cc1
InChIInChI=1S/C11H7IN2O3.C2H6/c12-10-7-13-6-5-11(10)17-9-3-1-8(2-4-9)14(15)16;1-2/h1-7H;1-2H3
InChIKeyDFKCEQNWPRRCQM-UHFFFAOYSA-N
MW372.16 g/mol
LogP4.41
Rot. Bonds3

About ethane;3-iodo-4-(4-nitrophenoxy)pyridine

ethane;3-iodo-4-(4-nitrophenoxy)pyridine (PubChem CID 91494066) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is ethane;3-iodo-4-(4-nitrophenoxy)pyridine.

Molecular Properties

Compound Nameethane;3-iodo-4-(4-nitrophenoxy)pyridine
PubChem CID91494066
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC Nameethane;3-iodo-4-(4-nitrophenoxy)pyridine
SMILESCC.O=[N+]([O-])c1ccc(Oc2ccncc2I)cc1
InChIInChI=1S/C11H7IN2O3.C2H6/c12-10-7-13-6-5-11(10)17-9-3-1-8(2-4-9)14(15)16;1-2/h1-7H;1-2H3
InChIKeyDFKCEQNWPRRCQM-UHFFFAOYSA-N
XLogP4.41
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(4-nitrophenoxy)-3-prop-1-ynylpyridine
CID 59853032
4-(2-fluoro-4-nitrophenoxy)-3-iodopyridine
CID 59852937
tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate
CID 59853007
5-methyl-4-(4-nitrophenoxy)-1H-pyrazole
CID 90298593
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
4-nitropyridine;hydrate
CID 132647818
4-(4-nitrophenoxy)pyrrolo[1,2-b]pyridazine
CID 58190627
5-(4-nitrophenoxy)-1H-1,8-naphthyridin-2-one
CID 22936880
2-methyl-4-(4-nitrophenoxy)furo[2,3-b]pyridine
CID 58272180
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
3-(4-chlorophenoxy)-4-nitropyridine
CID 21106908
N-methyl-1-[2-(4-nitrophenoxy)phenyl]methanamine
CID 54915610

Frequently Asked Questions

What is the IUPAC name of ethane;3-iodo-4-(4-nitrophenoxy)pyridine?
The IUPAC name of ethane;3-iodo-4-(4-nitrophenoxy)pyridine (CID 91494066) is ethane;3-iodo-4-(4-nitrophenoxy)pyridine.
What is the SMILES notation for ethane;3-iodo-4-(4-nitrophenoxy)pyridine?
The canonical SMILES for ethane;3-iodo-4-(4-nitrophenoxy)pyridine is CC.O=[N+]([O-])c1ccc(Oc2ccncc2I)cc1.
What is the InChIKey of ethane;3-iodo-4-(4-nitrophenoxy)pyridine?
The InChIKey is DFKCEQNWPRRCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7IN2O3.C2H6/c12-10-7-13-6-5-11(10)17-9-3-1-8(2-4-9)14(15)16;1-2/h1-7H;1-2H3.
What are the key properties of ethane;3-iodo-4-(4-nitrophenoxy)pyridine?
ethane;3-iodo-4-(4-nitrophenoxy)pyridine has a molecular weight of 372.16 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-iodo-4-(4-nitrophenoxy)pyridine is sourced from PubChem (CID 91494066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).