1,3-bis(4-iodophenoxy)-5-nitrobenzene

C18H11I2NO4 — CID 3092167

IUPAC1,3-bis(4-iodophenoxy)-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Oc2ccc(I)cc2)cc(Oc2ccc(I)cc2)c1
InChIInChI=1S/C18H11I2NO4/c19-12-1-5-15(6-2-12)24-17-9-14(21(22)23)10-18(11-17)25-16-7-3-13(20)4-8-16/h1-11H
InChIKeyZHHIAKYYCYSHJE-UHFFFAOYSA-N
MW559.10 g/mol
LogP6.39
Rot. Bonds5

About 1,3-bis(4-iodophenoxy)-5-nitrobenzene

1,3-bis(4-iodophenoxy)-5-nitrobenzene (PubChem CID 3092167) has the molecular formula C18H11I2NO4 and a molecular weight of 559.10 g/mol. Its IUPAC name is 1,3-bis(4-iodophenoxy)-5-nitrobenzene.

Molecular Properties

Compound Name1,3-bis(4-iodophenoxy)-5-nitrobenzene
PubChem CID3092167
Molecular FormulaC18H11I2NO4
Molecular Weight559.10 g/mol
Exact Mass558.88
IUPAC Name1,3-bis(4-iodophenoxy)-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Oc2ccc(I)cc2)cc(Oc2ccc(I)cc2)c1
InChIInChI=1S/C18H11I2NO4/c19-12-1-5-15(6-2-12)24-17-9-14(21(22)23)10-18(11-17)25-16-7-3-13(20)4-8-16/h1-11H
InChIKeyZHHIAKYYCYSHJE-UHFFFAOYSA-N
XLogP6.39
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.10
LogP ≤ 56.39
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

3-(4-iodophenoxy)-5-nitroaniline
CID 5057933
1-iodo-4-[4-[4-(4-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494530
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]acetamide
CID 101025595
2-[4-(3-methoxy-5-nitrophenoxy)phenyl]ethanamine
CID 80742831
1-iodo-4-[3-[4-(4-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494478
1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 155317218
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
N-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-iodophenoxy)-5-nitrobenzene?
The IUPAC name of 1,3-bis(4-iodophenoxy)-5-nitrobenzene (CID 3092167) is 1,3-bis(4-iodophenoxy)-5-nitrobenzene.
What is the SMILES notation for 1,3-bis(4-iodophenoxy)-5-nitrobenzene?
The canonical SMILES for 1,3-bis(4-iodophenoxy)-5-nitrobenzene is O=[N+]([O-])c1cc(Oc2ccc(I)cc2)cc(Oc2ccc(I)cc2)c1.
What is the InChIKey of 1,3-bis(4-iodophenoxy)-5-nitrobenzene?
The InChIKey is ZHHIAKYYCYSHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11I2NO4/c19-12-1-5-15(6-2-12)24-17-9-14(21(22)23)10-18(11-17)25-16-7-3-13(20)4-8-16/h1-11H.
What are the key properties of 1,3-bis(4-iodophenoxy)-5-nitrobenzene?
1,3-bis(4-iodophenoxy)-5-nitrobenzene has a molecular weight of 559.10 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-iodophenoxy)-5-nitrobenzene is sourced from PubChem (CID 3092167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).