1-iodo-4-(2-nitropropan-2-yl)benzene

C9H10INO2 — CID 87605476

IUPAC1-iodo-4-(2-nitropropan-2-yl)benzene
SMILESCC(C)(c1ccc(I)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H10INO2/c1-9(2,11(12)13)7-3-5-8(10)6-4-7/h3-6H,1-2H3
InChIKeyYXTJIHDOUXHTMC-UHFFFAOYSA-N
MW291.09 g/mol
LogP2.80
Rot. Bonds2

About 1-iodo-4-(2-nitropropan-2-yl)benzene

1-iodo-4-(2-nitropropan-2-yl)benzene (PubChem CID 87605476) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is 1-iodo-4-(2-nitropropan-2-yl)benzene.

Molecular Properties

Compound Name1-iodo-4-(2-nitropropan-2-yl)benzene
PubChem CID87605476
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Name1-iodo-4-(2-nitropropan-2-yl)benzene
SMILESCC(C)(c1ccc(I)cc1)[N+](=O)[O-]
InChIInChI=1S/C9H10INO2/c1-9(2,11(12)13)7-3-5-8(10)6-4-7/h3-6H,1-2H3
InChIKeyYXTJIHDOUXHTMC-UHFFFAOYSA-N
XLogP2.80
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.80
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-(2-nitropropan-2-yl)benzene?
The IUPAC name of 1-iodo-4-(2-nitropropan-2-yl)benzene (CID 87605476) is 1-iodo-4-(2-nitropropan-2-yl)benzene.
What is the SMILES notation for 1-iodo-4-(2-nitropropan-2-yl)benzene?
The canonical SMILES for 1-iodo-4-(2-nitropropan-2-yl)benzene is CC(C)(c1ccc(I)cc1)[N+](=O)[O-].
What is the InChIKey of 1-iodo-4-(2-nitropropan-2-yl)benzene?
The InChIKey is YXTJIHDOUXHTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2/c1-9(2,11(12)13)7-3-5-8(10)6-4-7/h3-6H,1-2H3.
What are the key properties of 1-iodo-4-(2-nitropropan-2-yl)benzene?
1-iodo-4-(2-nitropropan-2-yl)benzene has a molecular weight of 291.09 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-(2-nitropropan-2-yl)benzene is sourced from PubChem (CID 87605476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).