1-(3-chloropropyl)-2-iodo-3-nitrobenzene

C9H9ClINO2 — CID 170836492

IUPAC1-(3-chloropropyl)-2-iodo-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCCCl)c1I
InChIInChI=1S/C9H9ClINO2/c10-6-2-4-7-3-1-5-8(9(7)11)12(13)14/h1,3,5H,2,4,6H2
InChIKeyMRUTUJCCLBXXRN-UHFFFAOYSA-N
MW325.53 g/mol
LogP3.37
Rot. Bonds4

About 1-(3-chloropropyl)-2-iodo-3-nitrobenzene

1-(3-chloropropyl)-2-iodo-3-nitrobenzene (PubChem CID 170836492) has the molecular formula C9H9ClINO2 and a molecular weight of 325.53 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2-iodo-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-2-iodo-3-nitrobenzene
PubChem CID170836492
Molecular FormulaC9H9ClINO2
Molecular Weight325.53 g/mol
Exact Mass324.94
IUPAC Name1-(3-chloropropyl)-2-iodo-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCCCl)c1I
InChIInChI=1S/C9H9ClINO2/c10-6-2-4-7-3-1-5-8(9(7)11)12(13)14/h1,3,5H,2,4,6H2
InChIKeyMRUTUJCCLBXXRN-UHFFFAOYSA-N
XLogP3.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 53.37
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-(3-chloropropyl)-2-ethyl-3-nitrobenzene
CID 118818877
1-chloro-3-(3-chloropropyl)-2-nitrobenzene
CID 118807922
2-(3-chloropropyl)-1-fluoro-3-nitrobenzene
CID 118802068
3-(2-nitrophenyl)propan-1-amine
CID 15715793
1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one
CID 134616362
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
1,2-dinitro-3-(3-phenylpropyl)benzene
CID 174655741
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
2-(3-chloropropyl)-1-methylsulfanyl-4-nitrobenzene
CID 118831153
1-(3-chloropropyl)-2-ethyl-3-iodobenzene
CID 118818907
(2-nitrophenyl)methoxymethanamine
CID 175012109

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2-iodo-3-nitrobenzene?
The IUPAC name of 1-(3-chloropropyl)-2-iodo-3-nitrobenzene (CID 170836492) is 1-(3-chloropropyl)-2-iodo-3-nitrobenzene.
What is the SMILES notation for 1-(3-chloropropyl)-2-iodo-3-nitrobenzene?
The canonical SMILES for 1-(3-chloropropyl)-2-iodo-3-nitrobenzene is O=[N+]([O-])c1cccc(CCCCl)c1I.
What is the InChIKey of 1-(3-chloropropyl)-2-iodo-3-nitrobenzene?
The InChIKey is MRUTUJCCLBXXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClINO2/c10-6-2-4-7-3-1-5-8(9(7)11)12(13)14/h1,3,5H,2,4,6H2.
What are the key properties of 1-(3-chloropropyl)-2-iodo-3-nitrobenzene?
1-(3-chloropropyl)-2-iodo-3-nitrobenzene has a molecular weight of 325.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2-iodo-3-nitrobenzene is sourced from PubChem (CID 170836492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).