1-chloro-4-(2-nitro-1-phenylethyl)benzene

C14H12ClNO2 — CID 11459670

IUPAC1-chloro-4-(2-nitro-1-phenylethyl)benzene
SMILESO=[N+]([O-])CC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2/c15-13-8-6-12(7-9-13)14(10-16(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyQKOIJHPIFXIYEK-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.75
Rot. Bonds4

About 1-chloro-4-(2-nitro-1-phenylethyl)benzene

1-chloro-4-(2-nitro-1-phenylethyl)benzene (PubChem CID 11459670) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-chloro-4-(2-nitro-1-phenylethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-nitro-1-phenylethyl)benzene
PubChem CID11459670
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name1-chloro-4-(2-nitro-1-phenylethyl)benzene
SMILESO=[N+]([O-])CC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2/c15-13-8-6-12(7-9-13)14(10-16(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2
InChIKeyQKOIJHPIFXIYEK-UHFFFAOYSA-N
XLogP3.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.75
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'}

Analyze 1-chloro-4-(2-nitro-1-phenylethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-nitro-1-phenylethyl)benzene?
The IUPAC name of 1-chloro-4-(2-nitro-1-phenylethyl)benzene (CID 11459670) is 1-chloro-4-(2-nitro-1-phenylethyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-nitro-1-phenylethyl)benzene?
The canonical SMILES for 1-chloro-4-(2-nitro-1-phenylethyl)benzene is O=[N+]([O-])CC(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-nitro-1-phenylethyl)benzene?
The InChIKey is QKOIJHPIFXIYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c15-13-8-6-12(7-9-13)14(10-16(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2.
What are the key properties of 1-chloro-4-(2-nitro-1-phenylethyl)benzene?
1-chloro-4-(2-nitro-1-phenylethyl)benzene has a molecular weight of 261.71 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-nitro-1-phenylethyl)benzene is sourced from PubChem (CID 11459670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).