1-(2-chloro-3-ethylheptyl)-4-nitrobenzene

C15H22ClNO2 — CID 63518841

IUPAC1-(2-chloro-3-ethylheptyl)-4-nitrobenzene
SMILESCCCCC(CC)C(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22ClNO2/c1-3-5-6-13(4-2)15(16)11-12-7-9-14(10-8-12)17(18)19/h7-10,13,15H,3-6,11H2,1-2H3
InChIKeyAMRMMGNXPVXMLW-UHFFFAOYSA-N
MW283.80 g/mol
LogP4.96
Rot. Bonds8

About 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene

1-(2-chloro-3-ethylheptyl)-4-nitrobenzene (PubChem CID 63518841) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-3-ethylheptyl)-4-nitrobenzene
PubChem CID63518841
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name1-(2-chloro-3-ethylheptyl)-4-nitrobenzene
SMILESCCCCC(CC)C(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22ClNO2/c1-3-5-6-13(4-2)15(16)11-12-7-9-14(10-8-12)17(18)19/h7-10,13,15H,3-6,11H2,1-2H3
InChIKeyAMRMMGNXPVXMLW-UHFFFAOYSA-N
XLogP4.96
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.96
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-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene
CID 87947922
1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
CID 63459265
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
1-hexan-2-yl-4-nitrobenzene
CID 57119541
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
N-[(2R)-2-ethylhexyl]-2-(4-nitrophenyl)acetamide
CID 40579389
1-(4-nitrophenyl)-N-propylpentan-2-amine
CID 55138222
4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
CID 57032263
triethyl-[(4-nitrophenyl)methyl]azanium
CID 13139181

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene?
The IUPAC name of 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene (CID 63518841) is 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene?
The canonical SMILES for 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene is CCCCC(CC)C(Cl)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene?
The InChIKey is AMRMMGNXPVXMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-3-5-6-13(4-2)15(16)11-12-7-9-14(10-8-12)17(18)19/h7-10,13,15H,3-6,11H2,1-2H3.
What are the key properties of 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene?
1-(2-chloro-3-ethylheptyl)-4-nitrobenzene has a molecular weight of 283.80 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-ethylheptyl)-4-nitrobenzene is sourced from PubChem (CID 63518841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).