1-ethenyl-3-iodo-5-nitrobenzene

C8H6INO2 — CID 118269136

IUPAC1-ethenyl-3-iodo-5-nitrobenzene
SMILESC=Cc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H6INO2/c1-2-6-3-7(9)5-8(4-6)10(11)12/h2-5H,1H2
InChIKeyGQKFUJCXRYHTPN-UHFFFAOYSA-N
MW275.05 g/mol
LogP2.84
Rot. Bonds2

About 1-ethenyl-3-iodo-5-nitrobenzene

1-ethenyl-3-iodo-5-nitrobenzene (PubChem CID 118269136) has the molecular formula C8H6INO2 and a molecular weight of 275.05 g/mol. Its IUPAC name is 1-ethenyl-3-iodo-5-nitrobenzene.

Molecular Properties

Compound Name1-ethenyl-3-iodo-5-nitrobenzene
PubChem CID118269136
Molecular FormulaC8H6INO2
Molecular Weight275.05 g/mol
Exact Mass274.94
IUPAC Name1-ethenyl-3-iodo-5-nitrobenzene
SMILESC=Cc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H6INO2/c1-2-6-3-7(9)5-8(4-6)10(11)12/h2-5H,1H2
InChIKeyGQKFUJCXRYHTPN-UHFFFAOYSA-N
XLogP2.84
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.05
LogP ≤ 52.84
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'}

Analyze 1-ethenyl-3-iodo-5-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-iodo-5-nitrobenzaldehyde
CID 71742603
1-ethenyl-3-nitro-5-propan-2-ylbenzene
CID 118269518
2-[(3-iodo-5-nitrophenyl)methylideneamino]guanidine
CID 168592777
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
(3-ethenyl-5-nitrophenyl) acetate
CID 118269548
1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
CID 139194345
3-ethenyl-N,N-diethyl-5-nitrobenzamide
CID 171662742
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
1-ethylsulfanyl-3-iodo-5-nitrobenzene
CID 91876510
2,6-diiodo-4-nitrobenzaldehyde
CID 21468410
(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 171662748
1,2-bis(ethenyl)-3-methyl-5-nitrobenzene
CID 142394225

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-iodo-5-nitrobenzene?
The IUPAC name of 1-ethenyl-3-iodo-5-nitrobenzene (CID 118269136) is 1-ethenyl-3-iodo-5-nitrobenzene.
What is the SMILES notation for 1-ethenyl-3-iodo-5-nitrobenzene?
The canonical SMILES for 1-ethenyl-3-iodo-5-nitrobenzene is C=Cc1cc(I)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-ethenyl-3-iodo-5-nitrobenzene?
The InChIKey is GQKFUJCXRYHTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6INO2/c1-2-6-3-7(9)5-8(4-6)10(11)12/h2-5H,1H2.
What are the key properties of 1-ethenyl-3-iodo-5-nitrobenzene?
1-ethenyl-3-iodo-5-nitrobenzene has a molecular weight of 275.05 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-iodo-5-nitrobenzene is sourced from PubChem (CID 118269136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).