4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene

C13H18ClNO3 — CID 63678184

IUPAC4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene
SMILESCCCC(Cl)Cc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H18ClNO3/c1-3-5-11(14)8-10-6-7-12(15(16)17)13(9-10)18-4-2/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyARDXZIORMCIMIA-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.94
Rot. Bonds7

About 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene

4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene (PubChem CID 63678184) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene
PubChem CID63678184
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene
SMILESCCCC(Cl)Cc1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C13H18ClNO3/c1-3-5-11(14)8-10-6-7-12(15(16)17)13(9-10)18-4-2/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyARDXZIORMCIMIA-UHFFFAOYSA-N
XLogP3.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
1-cyclopropyl-2-(3-ethoxy-4-nitrophenyl)ethanamine
CID 63677767
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
4-(2-chloro-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013415
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
N-ethyl-3-methyl-1-(4-nitro-3-propoxyphenyl)butan-2-amine
CID 63676494
N-[[3-(2-methylpentoxy)-4-nitrophenyl]methyl]ethanamine
CID 62264999
(5S)-3-[(3-ethoxy-4-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 100631649

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene?
The IUPAC name of 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene (CID 63678184) is 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene.
What is the SMILES notation for 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene?
The canonical SMILES for 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene is CCCC(Cl)Cc1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene?
The InChIKey is ARDXZIORMCIMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-5-11(14)8-10-6-7-12(15(16)17)13(9-10)18-4-2/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene?
4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene has a molecular weight of 271.74 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene is sourced from PubChem (CID 63678184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).