1-iodo-5-methoxy-2-methyl-3-nitrobenzene

C8H8INO3 — CID 130090732

IUPAC1-iodo-5-methoxy-2-methyl-3-nitrobenzene
SMILESCOc1cc(I)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8INO3/c1-5-7(9)3-6(13-2)4-8(5)10(11)12/h3-4H,1-2H3
InChIKeyZEUZKZZDQWBBGJ-UHFFFAOYSA-N
MW293.06 g/mol
LogP2.52
Rot. Bonds2

About 1-iodo-5-methoxy-2-methyl-3-nitrobenzene

1-iodo-5-methoxy-2-methyl-3-nitrobenzene (PubChem CID 130090732) has the molecular formula C8H8INO3 and a molecular weight of 293.06 g/mol. Its IUPAC name is 1-iodo-5-methoxy-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-iodo-5-methoxy-2-methyl-3-nitrobenzene
PubChem CID130090732
Molecular FormulaC8H8INO3
Molecular Weight293.06 g/mol
Exact Mass292.95
IUPAC Name1-iodo-5-methoxy-2-methyl-3-nitrobenzene
SMILESCOc1cc(I)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8INO3/c1-5-7(9)3-6(13-2)4-8(5)10(11)12/h3-4H,1-2H3
InChIKeyZEUZKZZDQWBBGJ-UHFFFAOYSA-N
XLogP2.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.06
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-iodo-4-methoxy-6-nitrobenzamide
CID 171012295
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436
1-iodo-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171016234
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
2-iodo-5-methoxy-3-nitrobenzenesulfonyl chloride
CID 172969205
2-methoxy-1,3,4-trimethyl-5-nitrobenzene
CID 22408512
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
6-methoxy-3-methyl-8-nitroquinoline
CID 612677
2,6-diamino-4-methoxyphenol;4-methoxy-2,6-dinitrophenol
CID 159513130
3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 135051591
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098

Frequently Asked Questions

What is the IUPAC name of 1-iodo-5-methoxy-2-methyl-3-nitrobenzene?
The IUPAC name of 1-iodo-5-methoxy-2-methyl-3-nitrobenzene (CID 130090732) is 1-iodo-5-methoxy-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-iodo-5-methoxy-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-iodo-5-methoxy-2-methyl-3-nitrobenzene is COc1cc(I)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 1-iodo-5-methoxy-2-methyl-3-nitrobenzene?
The InChIKey is ZEUZKZZDQWBBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO3/c1-5-7(9)3-6(13-2)4-8(5)10(11)12/h3-4H,1-2H3.
What are the key properties of 1-iodo-5-methoxy-2-methyl-3-nitrobenzene?
1-iodo-5-methoxy-2-methyl-3-nitrobenzene has a molecular weight of 293.06 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-5-methoxy-2-methyl-3-nitrobenzene is sourced from PubChem (CID 130090732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).