1-chloro-4-(2-nitroethyl)benzene

C8H8ClNO2 — CID 11469495

IUPAC1-chloro-4-(2-nitroethyl)benzene
SMILESO=[N+]([O-])CCc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-4H,5-6H2
InChIKeyPXPMXGBWFXMDTR-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.16
Rot. Bonds3

About 1-chloro-4-(2-nitroethyl)benzene

1-chloro-4-(2-nitroethyl)benzene (PubChem CID 11469495) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 1-chloro-4-(2-nitroethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-nitroethyl)benzene
PubChem CID11469495
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name1-chloro-4-(2-nitroethyl)benzene
SMILESO=[N+]([O-])CCc1ccc(Cl)cc1
InChIInChI=1S/C8H8ClNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-4H,5-6H2
InChIKeyPXPMXGBWFXMDTR-UHFFFAOYSA-N
XLogP2.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-nitroethyl)benzene?
The IUPAC name of 1-chloro-4-(2-nitroethyl)benzene (CID 11469495) is 1-chloro-4-(2-nitroethyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-nitroethyl)benzene?
The canonical SMILES for 1-chloro-4-(2-nitroethyl)benzene is O=[N+]([O-])CCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-nitroethyl)benzene?
The InChIKey is PXPMXGBWFXMDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-4H,5-6H2.
What are the key properties of 1-chloro-4-(2-nitroethyl)benzene?
1-chloro-4-(2-nitroethyl)benzene has a molecular weight of 185.61 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-nitroethyl)benzene is sourced from PubChem (CID 11469495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).