1-azido-2-iodo-3-methylbenzene

C7H6IN3 — CID 54204853

IUPAC1-azido-2-iodo-3-methylbenzene
SMILESCc1cccc(N=[N+]=[N-])c1I
InChIInChI=1S/C7H6IN3/c1-5-3-2-4-6(7(5)8)10-11-9/h2-4H,1H3
InChIKeyNYHLYOJEJMMZCK-UHFFFAOYSA-N
MW259.05 g/mol
LogP3.54
Rot. Bonds1

About 1-azido-2-iodo-3-methylbenzene

1-azido-2-iodo-3-methylbenzene (PubChem CID 54204853) has the molecular formula C7H6IN3 and a molecular weight of 259.05 g/mol. Its IUPAC name is 1-azido-2-iodo-3-methylbenzene.

Molecular Properties

Compound Name1-azido-2-iodo-3-methylbenzene
PubChem CID54204853
Molecular FormulaC7H6IN3
Molecular Weight259.05 g/mol
Exact Mass258.96
IUPAC Name1-azido-2-iodo-3-methylbenzene
SMILESCc1cccc(N=[N+]=[N-])c1I
InChIInChI=1S/C7H6IN3/c1-5-3-2-4-6(7(5)8)10-11-9/h2-4H,1H3
InChIKeyNYHLYOJEJMMZCK-UHFFFAOYSA-N
XLogP3.54
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1,3-diazido-2-methylbenzene
CID 71379514
1-azido-2-methylbenzene;dichloromethane
CID 174936833
1-azido-4-fluoro-2-iodo-3-methylbenzene
CID 169325747
1-azido-3-fluoro-2-methylbenzene
CID 56828422
7-azido-3-iodo-2H-indazole
CID 151416328
2-azido-1-bromo-3-methylbenzene
CID 151337458
1-azido-2,4,5-trimethylbenzene
CID 3025812
1-azido-2,3-dichlorobenzene
CID 12681402
1-azidophenanthrene
CID 14121608
1-azido-2-methyl-4-phenylmethoxybenzene
CID 151318667
2-azido-3-methylbenzaldehyde
CID 14085175
1-(2-iodo-3-methylphenyl)propan-1-amine
CID 103846034

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-iodo-3-methylbenzene?
The IUPAC name of 1-azido-2-iodo-3-methylbenzene (CID 54204853) is 1-azido-2-iodo-3-methylbenzene.
What is the SMILES notation for 1-azido-2-iodo-3-methylbenzene?
The canonical SMILES for 1-azido-2-iodo-3-methylbenzene is Cc1cccc(N=[N+]=[N-])c1I.
What is the InChIKey of 1-azido-2-iodo-3-methylbenzene?
The InChIKey is NYHLYOJEJMMZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN3/c1-5-3-2-4-6(7(5)8)10-11-9/h2-4H,1H3.
What are the key properties of 1-azido-2-iodo-3-methylbenzene?
1-azido-2-iodo-3-methylbenzene has a molecular weight of 259.05 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-iodo-3-methylbenzene is sourced from PubChem (CID 54204853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).