5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene

C9H10INO4 — CID 22959553

IUPAC5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
SMILESCOc1cc(CI)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C9H10INO4/c1-14-8-4-6(5-10)3-7(11(12)13)9(8)15-2/h3-4H,5H2,1-2H3
InChIKeyLGNVGDUHHSLZRU-UHFFFAOYSA-N
MW323.09 g/mol
LogP2.55
Rot. Bonds4

About 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene

5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene (PubChem CID 22959553) has the molecular formula C9H10INO4 and a molecular weight of 323.09 g/mol. Its IUPAC name is 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene.

Molecular Properties

Compound Name5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
PubChem CID22959553
Molecular FormulaC9H10INO4
Molecular Weight323.09 g/mol
Exact Mass322.97
IUPAC Name5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
SMILESCOc1cc(CI)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C9H10INO4/c1-14-8-4-6(5-10)3-7(11(12)13)9(8)15-2/h3-4H,5H2,1-2H3
InChIKeyLGNVGDUHHSLZRU-UHFFFAOYSA-N
XLogP2.55
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 52.55
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

5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
5-ethynyl-1,2-dimethoxy-3-nitrobenzene
CID 142496757
5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
CID 116987734
2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
CID 116987737
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643

Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene?
The IUPAC name of 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene (CID 22959553) is 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene.
What is the SMILES notation for 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene?
The canonical SMILES for 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene is COc1cc(CI)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene?
The InChIKey is LGNVGDUHHSLZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO4/c1-14-8-4-6(5-10)3-7(11(12)13)9(8)15-2/h3-4H,5H2,1-2H3.
What are the key properties of 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene?
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene has a molecular weight of 323.09 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene is sourced from PubChem (CID 22959553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).