4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile

C10H3ClIN3O3S — CID 83153705

IUPAC4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(Oc2nc(Cl)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H3ClIN3O3S/c11-8-4-19-10(14-8)18-9-6(12)1-5(3-13)2-7(9)15(16)17/h1-2,4H
InChIKeyHVHIMFDXNDWYEX-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.97
Rot. Bonds3

About 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile

4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile (PubChem CID 83153705) has the molecular formula C10H3ClIN3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile
PubChem CID83153705
Molecular FormulaC10H3ClIN3O3S
Molecular Weight407.58 g/mol
Exact Mass406.86
IUPAC Name4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(Oc2nc(Cl)cs2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H3ClIN3O3S/c11-8-4-19-10(14-8)18-9-6(12)1-5(3-13)2-7(9)15(16)17/h1-2,4H
InChIKeyHVHIMFDXNDWYEX-UHFFFAOYSA-N
XLogP3.97
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
CID 102818065
4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile
CID 80880257
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
4-chloro-2-(2-fluoro-5-methyl-4-nitrophenoxy)-1,3-thiazole
CID 114416576
4-chloro-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 83152267
4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
CID 103067122
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 94401559
4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 107391696
2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461
ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
CID 79357134
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile?
The IUPAC name of 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile (CID 83153705) is 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile.
What is the SMILES notation for 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile?
The canonical SMILES for 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile is N#Cc1cc(I)c(Oc2nc(Cl)cs2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile?
The InChIKey is HVHIMFDXNDWYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClIN3O3S/c11-8-4-19-10(14-8)18-9-6(12)1-5(3-13)2-7(9)15(16)17/h1-2,4H.
What are the key properties of 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile?
4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile has a molecular weight of 407.58 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile is sourced from PubChem (CID 83153705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).