1-(iodomethyl)-3-(3-nitrophenoxy)benzene

C13H10INO3 — CID 166790575

IUPAC1-(iodomethyl)-3-(3-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1cccc(Oc2cccc(CI)c2)c1
InChIInChI=1S/C13H10INO3/c14-9-10-3-1-5-12(7-10)18-13-6-2-4-11(8-13)15(16)17/h1-8H,9H2
InChIKeyHUKLAJUDEVNSGX-UHFFFAOYSA-N
MW355.13 g/mol
LogP4.32
Rot. Bonds4

About 1-(iodomethyl)-3-(3-nitrophenoxy)benzene

1-(iodomethyl)-3-(3-nitrophenoxy)benzene (PubChem CID 166790575) has the molecular formula C13H10INO3 and a molecular weight of 355.13 g/mol. Its IUPAC name is 1-(iodomethyl)-3-(3-nitrophenoxy)benzene.

Molecular Properties

Compound Name1-(iodomethyl)-3-(3-nitrophenoxy)benzene
PubChem CID166790575
Molecular FormulaC13H10INO3
Molecular Weight355.13 g/mol
Exact Mass354.97
IUPAC Name1-(iodomethyl)-3-(3-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1cccc(Oc2cccc(CI)c2)c1
InChIInChI=1S/C13H10INO3/c14-9-10-3-1-5-12(7-10)18-13-6-2-4-11(8-13)15(16)17/h1-8H,9H2
InChIKeyHUKLAJUDEVNSGX-UHFFFAOYSA-N
XLogP4.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.13
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
1-methyl-4-(3-nitrophenoxy)pyridin-1-ium
CID 10247796
1-bromo-3-[3-(chloromethyl)phenoxy]-5-nitrobenzene
CID 103588938
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
[3-nitro-5-(3-nitrophenoxy)phenyl]hydrazine
CID 80912353
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509
1-fluoro-3-[3-(methoxymethyl)phenoxy]-5-nitrobenzene
CID 80752391

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-3-(3-nitrophenoxy)benzene?
The IUPAC name of 1-(iodomethyl)-3-(3-nitrophenoxy)benzene (CID 166790575) is 1-(iodomethyl)-3-(3-nitrophenoxy)benzene.
What is the SMILES notation for 1-(iodomethyl)-3-(3-nitrophenoxy)benzene?
The canonical SMILES for 1-(iodomethyl)-3-(3-nitrophenoxy)benzene is O=[N+]([O-])c1cccc(Oc2cccc(CI)c2)c1.
What is the InChIKey of 1-(iodomethyl)-3-(3-nitrophenoxy)benzene?
The InChIKey is HUKLAJUDEVNSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10INO3/c14-9-10-3-1-5-12(7-10)18-13-6-2-4-11(8-13)15(16)17/h1-8H,9H2.
What are the key properties of 1-(iodomethyl)-3-(3-nitrophenoxy)benzene?
1-(iodomethyl)-3-(3-nitrophenoxy)benzene has a molecular weight of 355.13 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-3-(3-nitrophenoxy)benzene is sourced from PubChem (CID 166790575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).