1-(iodomethyl)-3,5-dinitrobenzene

C7H5IN2O4 — CID 22609073

IUPAC1-(iodomethyl)-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc(CI)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H5IN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
InChIKeyIMINZNDLTTVURA-UHFFFAOYSA-N
MW308.03 g/mol
LogP2.44
Rot. Bonds3

About 1-(iodomethyl)-3,5-dinitrobenzene

1-(iodomethyl)-3,5-dinitrobenzene (PubChem CID 22609073) has the molecular formula C7H5IN2O4 and a molecular weight of 308.03 g/mol. Its IUPAC name is 1-(iodomethyl)-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-(iodomethyl)-3,5-dinitrobenzene
PubChem CID22609073
Molecular FormulaC7H5IN2O4
Molecular Weight308.03 g/mol
Exact Mass307.93
IUPAC Name1-(iodomethyl)-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc(CI)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H5IN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
InChIKeyIMINZNDLTTVURA-UHFFFAOYSA-N
XLogP2.44
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.03
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
O-[(3,5-dinitrophenyl)methyl]hydroxylamine
CID 5191653
2-(3,5-dinitrophenyl)acetyl chloride
CID 21455466
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
bis(propan-1-amine);1,3,5-trinitrobenzene
CID 71444758
1-(iodomethyl)-3-(3-nitrophenoxy)benzene
CID 166790575
lithium (3,5-dinitrophenyl)azanide
CID 139243768
tris(3,5-dinitrophenol);samarium
CID 10818480
5-(3,5-dinitrophenyl)pentan-2-one
CID 174960450
(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-3,5-dinitrobenzene?
The IUPAC name of 1-(iodomethyl)-3,5-dinitrobenzene (CID 22609073) is 1-(iodomethyl)-3,5-dinitrobenzene.
What is the SMILES notation for 1-(iodomethyl)-3,5-dinitrobenzene?
The canonical SMILES for 1-(iodomethyl)-3,5-dinitrobenzene is O=[N+]([O-])c1cc(CI)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(iodomethyl)-3,5-dinitrobenzene?
The InChIKey is IMINZNDLTTVURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2.
What are the key properties of 1-(iodomethyl)-3,5-dinitrobenzene?
1-(iodomethyl)-3,5-dinitrobenzene has a molecular weight of 308.03 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-3,5-dinitrobenzene is sourced from PubChem (CID 22609073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).