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

C11H14ClNO2 — CID 118818877

IUPAC1-(3-chloropropyl)-2-ethyl-3-nitrobenzene
SMILESCCc1c(CCCCl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO2/c1-2-10-9(6-4-8-12)5-3-7-11(10)13(14)15/h3,5,7H,2,4,6,8H2,1H3
InChIKeyDKOKZOONJXEWFE-UHFFFAOYSA-N
MW227.69 g/mol
LogP3.33
Rot. Bonds5

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

1-(3-chloropropyl)-2-ethyl-3-nitrobenzene (PubChem CID 118818877) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2-ethyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-2-ethyl-3-nitrobenzene
PubChem CID118818877
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name1-(3-chloropropyl)-2-ethyl-3-nitrobenzene
SMILESCCc1c(CCCCl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO2/c1-2-10-9(6-4-8-12)5-3-7-11(10)13(14)15/h3,5,7H,2,4,6,8H2,1H3
InChIKeyDKOKZOONJXEWFE-UHFFFAOYSA-N
XLogP3.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 53.33
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-(3-chloropropyl)-2-iodo-3-nitrobenzene
CID 170836492
2-(3-chloropropyl)-1-fluoro-3-nitrobenzene
CID 118802068
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
2-ethyl-3-nitrophenol
CID 59302303
1-chloro-3-(3-chloropropyl)-2-nitrobenzene
CID 118807922
1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene
CID 118802073
2-ethyl-3-nitrobenzoate
CID 21114937
2-ethyl-1-nitro-3-(trifluoromethyl)benzene
CID 121426134
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
3-(2-nitrophenyl)propan-1-amine
CID 15715793
1-nitro-2-propan-2-yl-3-tridecylbenzene
CID 154364916
1-ethyl-2-nitro-3-pentylbenzene
CID 139904713

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2-ethyl-3-nitrobenzene?
The IUPAC name of 1-(3-chloropropyl)-2-ethyl-3-nitrobenzene (CID 118818877) is 1-(3-chloropropyl)-2-ethyl-3-nitrobenzene.
What is the SMILES notation for 1-(3-chloropropyl)-2-ethyl-3-nitrobenzene?
The canonical SMILES for 1-(3-chloropropyl)-2-ethyl-3-nitrobenzene is CCc1c(CCCCl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloropropyl)-2-ethyl-3-nitrobenzene?
The InChIKey is DKOKZOONJXEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-2-10-9(6-4-8-12)5-3-7-11(10)13(14)15/h3,5,7H,2,4,6,8H2,1H3.
What are the key properties of 1-(3-chloropropyl)-2-ethyl-3-nitrobenzene?
1-(3-chloropropyl)-2-ethyl-3-nitrobenzene has a molecular weight of 227.69 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2-ethyl-3-nitrobenzene is sourced from PubChem (CID 118818877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).