1-iodo-3-methyl-5-nitrobenzene

C7H6INO2 — CID 19735219

IUPAC1-iodo-3-methyl-5-nitrobenzene
SMILESCc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6INO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3
InChIKeyVIGIBQJFOYFDSH-UHFFFAOYSA-N
MW263.03 g/mol
LogP2.51
Rot. Bonds1

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

1-iodo-3-methyl-5-nitrobenzene (PubChem CID 19735219) has the molecular formula C7H6INO2 and a molecular weight of 263.03 g/mol. Its IUPAC name is 1-iodo-3-methyl-5-nitrobenzene.

Molecular Properties

Compound Name1-iodo-3-methyl-5-nitrobenzene
PubChem CID19735219
Molecular FormulaC7H6INO2
Molecular Weight263.03 g/mol
Exact Mass262.94
IUPAC Name1-iodo-3-methyl-5-nitrobenzene
SMILESCc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6INO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3
InChIKeyVIGIBQJFOYFDSH-UHFFFAOYSA-N
XLogP2.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.03
LogP ≤ 52.51
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

3-methyl-5-nitrobenzenethiol
CID 91873852
CID 175600480
CID 175600480
1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
CID 139194345
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
3-iodo-5-nitrobenzaldehyde
CID 71742603
1-ethylsulfanyl-3-iodo-5-nitrobenzene
CID 91876510
1-methyl-3-nitro-5-(nitromethyl)benzene
CID 101326859
(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-ethenyl-3-iodo-5-nitrobenzene
CID 118269136
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
3-methyl-5-nitrobenzenesulfonyl fluoride
CID 165453288
1-methyl-3-nitrobenzene
CID 7422

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-methyl-5-nitrobenzene?
The IUPAC name of 1-iodo-3-methyl-5-nitrobenzene (CID 19735219) is 1-iodo-3-methyl-5-nitrobenzene.
What is the SMILES notation for 1-iodo-3-methyl-5-nitrobenzene?
The canonical SMILES for 1-iodo-3-methyl-5-nitrobenzene is Cc1cc(I)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-iodo-3-methyl-5-nitrobenzene?
The InChIKey is VIGIBQJFOYFDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6INO2/c1-5-2-6(8)4-7(3-5)9(10)11/h2-4H,1H3.
What are the key properties of 1-iodo-3-methyl-5-nitrobenzene?
1-iodo-3-methyl-5-nitrobenzene has a molecular weight of 263.03 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-methyl-5-nitrobenzene is sourced from PubChem (CID 19735219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).