1-(3-iodoprop-1-enyl)-2-nitrobenzene

C9H8INO2 — CID 71425895

IUPAC1-(3-iodoprop-1-enyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C=CCI
InChIInChI=1S/C9H8INO2/c10-7-3-5-8-4-1-2-6-9(8)11(12)13/h1-6H,7H2
InChIKeyMCGZYYYOHXBZFA-UHFFFAOYSA-N
MW289.07 g/mol
LogP3.04
Rot. Bonds3

About 1-(3-iodoprop-1-enyl)-2-nitrobenzene

1-(3-iodoprop-1-enyl)-2-nitrobenzene (PubChem CID 71425895) has the molecular formula C9H8INO2 and a molecular weight of 289.07 g/mol. Its IUPAC name is 1-(3-iodoprop-1-enyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-iodoprop-1-enyl)-2-nitrobenzene
PubChem CID71425895
Molecular FormulaC9H8INO2
Molecular Weight289.07 g/mol
Exact Mass288.96
IUPAC Name1-(3-iodoprop-1-enyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C=CCI
InChIInChI=1S/C9H8INO2/c10-7-3-5-8-4-1-2-6-9(8)11(12)13/h1-6H,7H2
InChIKeyMCGZYYYOHXBZFA-UHFFFAOYSA-N
XLogP3.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine
CID 21188853
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766
2-[2-(2-nitrophenyl)ethenyl]aniline
CID 53440979
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
dimethyl-[2-[methyl-[(E)-3-(2-nitrophenyl)prop-2-enyl]azaniumyl]ethyl]azanium
CID 2245026
(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
CID 782786
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
sodium 2-nitrobenzaldehyde
CID 23669302

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodoprop-1-enyl)-2-nitrobenzene?
The IUPAC name of 1-(3-iodoprop-1-enyl)-2-nitrobenzene (CID 71425895) is 1-(3-iodoprop-1-enyl)-2-nitrobenzene.
What is the SMILES notation for 1-(3-iodoprop-1-enyl)-2-nitrobenzene?
The canonical SMILES for 1-(3-iodoprop-1-enyl)-2-nitrobenzene is O=[N+]([O-])c1ccccc1C=CCI.
What is the InChIKey of 1-(3-iodoprop-1-enyl)-2-nitrobenzene?
The InChIKey is MCGZYYYOHXBZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO2/c10-7-3-5-8-4-1-2-6-9(8)11(12)13/h1-6H,7H2.
What are the key properties of 1-(3-iodoprop-1-enyl)-2-nitrobenzene?
1-(3-iodoprop-1-enyl)-2-nitrobenzene has a molecular weight of 289.07 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodoprop-1-enyl)-2-nitrobenzene is sourced from PubChem (CID 71425895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).