1-(4-chloro-3-ethylpentyl)-4-nitrobenzene

C13H18ClNO2 — CID 63459265

IUPAC1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
SMILESCCC(CCc1ccc([N+](=O)[O-])cc1)C(C)Cl
InChIInChI=1S/C13H18ClNO2/c1-3-12(10(2)14)7-4-11-5-8-13(9-6-11)15(16)17/h5-6,8-10,12H,3-4,7H2,1-2H3
InChIKeyRZHLAMBQPXTEJA-UHFFFAOYSA-N
MW255.74 g/mol
LogP4.18
Rot. Bonds6

About 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene

1-(4-chloro-3-ethylpentyl)-4-nitrobenzene (PubChem CID 63459265) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
PubChem CID63459265
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
SMILESCCC(CCc1ccc([N+](=O)[O-])cc1)C(C)Cl
InChIInChI=1S/C13H18ClNO2/c1-3-12(10(2)14)7-4-11-5-8-13(9-6-11)15(16)17/h5-6,8-10,12H,3-4,7H2,1-2H3
InChIKeyRZHLAMBQPXTEJA-UHFFFAOYSA-N
XLogP4.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 54.18
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

4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
1-(2-chloro-3-ethylheptyl)-4-nitrobenzene
CID 63518841
ethane;1-nitro-4-propylbenzene
CID 123575523
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61219672
4-(4-nitrophenyl)butane-1,2-diamine
CID 13050183
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene?
The IUPAC name of 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene (CID 63459265) is 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene.
What is the SMILES notation for 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene?
The canonical SMILES for 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene is CCC(CCc1ccc([N+](=O)[O-])cc1)C(C)Cl.
What is the InChIKey of 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene?
The InChIKey is RZHLAMBQPXTEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-12(10(2)14)7-4-11-5-8-13(9-6-11)15(16)17/h5-6,8-10,12H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene?
1-(4-chloro-3-ethylpentyl)-4-nitrobenzene has a molecular weight of 255.74 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethylpentyl)-4-nitrobenzene is sourced from PubChem (CID 63459265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).