5-iodo-1,3-dimethyl-2-nitrobenzene

C8H8INO2 — CID 11311944

IUPAC5-iodo-1,3-dimethyl-2-nitrobenzene
SMILESCc1cc(I)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8INO2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,1-2H3
InChIKeyGZOAEHYMJCNNSD-UHFFFAOYSA-N
MW277.06 g/mol
LogP2.82
Rot. Bonds1

About 5-iodo-1,3-dimethyl-2-nitrobenzene

5-iodo-1,3-dimethyl-2-nitrobenzene (PubChem CID 11311944) has the molecular formula C8H8INO2 and a molecular weight of 277.06 g/mol. Its IUPAC name is 5-iodo-1,3-dimethyl-2-nitrobenzene.

Molecular Properties

Compound Name5-iodo-1,3-dimethyl-2-nitrobenzene
PubChem CID11311944
Molecular FormulaC8H8INO2
Molecular Weight277.06 g/mol
Exact Mass276.96
IUPAC Name5-iodo-1,3-dimethyl-2-nitrobenzene
SMILESCc1cc(I)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H8INO2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,1-2H3
InChIKeyGZOAEHYMJCNNSD-UHFFFAOYSA-N
XLogP2.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.06
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene
CID 59045966
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
CID 139820318
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
1-(3-hydroxy-5-iodo-2-nitrophenyl)ethanone
CID 171025971
3-chloro-5-methyl-4-nitroaniline
CID 130951026
3-chloro-5-methyl-4-nitrobenzenethiol
CID 130864737
3-bromo-5-iodo-2-nitrobenzenethiol
CID 171001603

Frequently Asked Questions

What is the IUPAC name of 5-iodo-1,3-dimethyl-2-nitrobenzene?
The IUPAC name of 5-iodo-1,3-dimethyl-2-nitrobenzene (CID 11311944) is 5-iodo-1,3-dimethyl-2-nitrobenzene.
What is the SMILES notation for 5-iodo-1,3-dimethyl-2-nitrobenzene?
The canonical SMILES for 5-iodo-1,3-dimethyl-2-nitrobenzene is Cc1cc(I)cc(C)c1[N+](=O)[O-].
What is the InChIKey of 5-iodo-1,3-dimethyl-2-nitrobenzene?
The InChIKey is GZOAEHYMJCNNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO2/c1-5-3-7(9)4-6(2)8(5)10(11)12/h3-4H,1-2H3.
What are the key properties of 5-iodo-1,3-dimethyl-2-nitrobenzene?
5-iodo-1,3-dimethyl-2-nitrobenzene has a molecular weight of 277.06 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,3-dimethyl-2-nitrobenzene is sourced from PubChem (CID 11311944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).