3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde

C14H9I2NO4 — CID 4518004

IUPAC3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde
SMILESO=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1
InChIInChI=1S/C14H9I2NO4/c15-12-5-10(7-18)6-13(16)14(12)21-8-9-2-1-3-11(4-9)17(19)20/h1-7H,8H2
InChIKeyWITCYGZDCAYPJU-UHFFFAOYSA-N
MW509.04 g/mol
LogP4.20
Rot. Bonds5

About 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde

3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde (PubChem CID 4518004) has the molecular formula C14H9I2NO4 and a molecular weight of 509.04 g/mol. Its IUPAC name is 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde
PubChem CID4518004
Molecular FormulaC14H9I2NO4
Molecular Weight509.04 g/mol
Exact Mass508.86
IUPAC Name3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde
SMILESO=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1
InChIInChI=1S/C14H9I2NO4/c15-12-5-10(7-18)6-13(16)14(12)21-8-9-2-1-3-11(4-9)17(19)20/h1-7H,8H2
InChIKeyWITCYGZDCAYPJU-UHFFFAOYSA-N
XLogP4.20
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.04
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 6043856
(E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216355
(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235263
(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126075231
(5Z)-3-butyl-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126067229
(5Z)-5-[[3-iodo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2271649
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxybenzaldehyde
CID 4770099
(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665605
(4Z)-4-[[3,5-diiodo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19665028
propan-2-yl 2-[(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126113303
5-chloro-2-[(3-nitrophenyl)methoxy]benzaldehyde
CID 43244315

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde?
The IUPAC name of 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde (CID 4518004) is 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde?
The canonical SMILES for 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde is O=Cc1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1.
What is the InChIKey of 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde?
The InChIKey is WITCYGZDCAYPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9I2NO4/c15-12-5-10(7-18)6-13(16)14(12)21-8-9-2-1-3-11(4-9)17(19)20/h1-7H,8H2.
What are the key properties of 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde?
3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde has a molecular weight of 509.04 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-4-[(3-nitrophenyl)methoxy]benzaldehyde is sourced from PubChem (CID 4518004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).