1-iodo-3-(2-nitropropyl)benzene

C9H10INO2 — CID 135070744

IUPAC1-iodo-3-(2-nitropropyl)benzene
SMILESCC(Cc1cccc(I)c1)[N+](=O)[O-]
InChIInChI=1S/C9H10INO2/c1-7(11(12)13)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5H2,1H3
InChIKeyLQSPILDDXBESMR-UHFFFAOYSA-N
MW291.09 g/mol
LogP2.50
Rot. Bonds3

About 1-iodo-3-(2-nitropropyl)benzene

1-iodo-3-(2-nitropropyl)benzene (PubChem CID 135070744) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is 1-iodo-3-(2-nitropropyl)benzene.

Molecular Properties

Compound Name1-iodo-3-(2-nitropropyl)benzene
PubChem CID135070744
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Name1-iodo-3-(2-nitropropyl)benzene
SMILESCC(Cc1cccc(I)c1)[N+](=O)[O-]
InChIInChI=1S/C9H10INO2/c1-7(11(12)13)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5H2,1H3
InChIKeyLQSPILDDXBESMR-UHFFFAOYSA-N
XLogP2.50
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.50
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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Related Compounds

1-fluoro-3-(2-nitropropyl)benzene
CID 24721350
3-(2-nitropropyl)phenol
CID 55250663
3-(2-nitropropyl)aniline
CID 11629694
1-iodo-3-(2-methylpropyl)benzene
CID 18417600
2-(2-nitropropyl)naphthalene
CID 102503616
(2R)-1-(3-iodophenyl)-N,N-dimethylpropan-2-amine
CID 90144903
4-(2-nitropropyl)benzene-1,2-diol
CID 24721336
4-(2-nitropropyl)aniline
CID 14004210
2-(3-iodophenyl)-1-methoxyethanol
CID 163737603
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
(2S)-2-chloro-N-[(2R)-1-hydroxy-3-(3-iodophenyl)propan-2-yl]propanamide
CID 118117116
2-hydroxy-N-[(3-iodophenyl)methyl]-2-oxoethanimine oxide
CID 87931569

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(2-nitropropyl)benzene?
The IUPAC name of 1-iodo-3-(2-nitropropyl)benzene (CID 135070744) is 1-iodo-3-(2-nitropropyl)benzene.
What is the SMILES notation for 1-iodo-3-(2-nitropropyl)benzene?
The canonical SMILES for 1-iodo-3-(2-nitropropyl)benzene is CC(Cc1cccc(I)c1)[N+](=O)[O-].
What is the InChIKey of 1-iodo-3-(2-nitropropyl)benzene?
The InChIKey is LQSPILDDXBESMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO2/c1-7(11(12)13)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-iodo-3-(2-nitropropyl)benzene?
1-iodo-3-(2-nitropropyl)benzene has a molecular weight of 291.09 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(2-nitropropyl)benzene is sourced from PubChem (CID 135070744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).