1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene

C9H8INO2 — CID 90223907

IUPAC1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C9H8INO2/c1-2-3-7-6-8(11(12)13)4-5-9(7)10/h2-6H,1H3/b3-2+
InChIKeyBQMJMJSLODFSGV-NSCUHMNNSA-N
MW289.07 g/mol
LogP3.23
Rot. Bonds2

About 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene

1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene (PubChem CID 90223907) has the molecular formula C9H8INO2 and a molecular weight of 289.07 g/mol. Its IUPAC name is 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene
PubChem CID90223907
Molecular FormulaC9H8INO2
Molecular Weight289.07 g/mol
Exact Mass288.96
IUPAC Name1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C9H8INO2/c1-2-3-7-6-8(11(12)13)4-5-9(7)10/h2-6H,1H3/b3-2+
InChIKeyBQMJMJSLODFSGV-NSCUHMNNSA-N
XLogP3.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.07
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene?
The IUPAC name of 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene (CID 90223907) is 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene is C/C=C/c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene?
The InChIKey is BQMJMJSLODFSGV-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8INO2/c1-2-3-7-6-8(11(12)13)4-5-9(7)10/h2-6H,1H3/b3-2+.
What are the key properties of 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene?
1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene has a molecular weight of 289.07 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-nitro-2-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 90223907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).