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

C9H9Cl2NO2 — CID 118807922

IUPAC1-chloro-3-(3-chloropropyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cccc1CCCCl
InChIInChI=1S/C9H9Cl2NO2/c10-6-2-4-7-3-1-5-8(11)9(7)12(13)14/h1,3,5H,2,4,6H2
InChIKeyYTGNHQWXRONWBV-UHFFFAOYSA-N
MW234.08 g/mol
LogP3.42
Rot. Bonds4

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

1-chloro-3-(3-chloropropyl)-2-nitrobenzene (PubChem CID 118807922) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is 1-chloro-3-(3-chloropropyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-(3-chloropropyl)-2-nitrobenzene
PubChem CID118807922
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Name1-chloro-3-(3-chloropropyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cccc1CCCCl
InChIInChI=1S/C9H9Cl2NO2/c10-6-2-4-7-3-1-5-8(11)9(7)12(13)14/h1,3,5H,2,4,6H2
InChIKeyYTGNHQWXRONWBV-UHFFFAOYSA-N
XLogP3.42
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2-bromoethyl)-3-chloro-2-nitrobenzene
CID 151932665
(3-chloro-2-nitrophenyl)methanamine;hydrochloride
CID 155970925
1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene
CID 142190638
1-(3-chloropropyl)-2-iodo-3-nitrobenzene
CID 170836492
1-(3-chloropropyl)-2-ethyl-3-nitrobenzene
CID 118818877
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713
1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene
CID 91725539
1-chloro-2-(3-nitropropyl)benzene
CID 57029813
1-[(2-bromophenyl)methoxy]-3-chloro-2-nitrobenzene
CID 104835460
1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
CID 104839292
1-chloro-2-(13-chlorotridecyl)benzene
CID 141077015
1,2-dinitro-3-(3-phenylpropyl)benzene
CID 174655741

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-chloropropyl)-2-nitrobenzene?
The IUPAC name of 1-chloro-3-(3-chloropropyl)-2-nitrobenzene (CID 118807922) is 1-chloro-3-(3-chloropropyl)-2-nitrobenzene.
What is the SMILES notation for 1-chloro-3-(3-chloropropyl)-2-nitrobenzene?
The canonical SMILES for 1-chloro-3-(3-chloropropyl)-2-nitrobenzene is O=[N+]([O-])c1c(Cl)cccc1CCCCl.
What is the InChIKey of 1-chloro-3-(3-chloropropyl)-2-nitrobenzene?
The InChIKey is YTGNHQWXRONWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c10-6-2-4-7-3-1-5-8(11)9(7)12(13)14/h1,3,5H,2,4,6H2.
What are the key properties of 1-chloro-3-(3-chloropropyl)-2-nitrobenzene?
1-chloro-3-(3-chloropropyl)-2-nitrobenzene has a molecular weight of 234.08 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-chloropropyl)-2-nitrobenzene is sourced from PubChem (CID 118807922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).