4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile

C14H6IN3O3 — CID 102818065

IUPAC4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cccc(Oc2c(I)cc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H6IN3O3/c15-12-5-10(8-17)6-13(18(19)20)14(12)21-11-3-1-2-9(4-11)7-16/h1-6H
InChIKeyNFQBEPWAIDISJV-UHFFFAOYSA-N
MW391.12 g/mol
LogP3.74
Rot. Bonds3

About 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile

4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile (PubChem CID 102818065) has the molecular formula C14H6IN3O3 and a molecular weight of 391.12 g/mol. Its IUPAC name is 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
PubChem CID102818065
Molecular FormulaC14H6IN3O3
Molecular Weight391.12 g/mol
Exact Mass390.95
IUPAC Name4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cccc(Oc2c(I)cc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H6IN3O3/c15-12-5-10(8-17)6-13(18(19)20)14(12)21-11-3-1-2-9(4-11)7-16/h1-6H
InChIKeyNFQBEPWAIDISJV-UHFFFAOYSA-N
XLogP3.74
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.12
LogP ≤ 53.74
H-Bond Donors ≤ 50
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-(2-nitrophenoxy)benzonitrile
CID 9194888
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile
CID 83153705
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile
CID 80880257
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
CID 115964585
3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942174
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-(3-bromo-5-nitrophenoxy)benzonitrile
CID 103588633

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile?
The IUPAC name of 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile (CID 102818065) is 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile.
What is the SMILES notation for 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile?
The canonical SMILES for 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile is N#Cc1cccc(Oc2c(I)cc(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile?
The InChIKey is NFQBEPWAIDISJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6IN3O3/c15-12-5-10(8-17)6-13(18(19)20)14(12)21-11-3-1-2-9(4-11)7-16/h1-6H.
What are the key properties of 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile?
4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile has a molecular weight of 391.12 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile is sourced from PubChem (CID 102818065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).