1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene

C10H9Cl2NO2 — CID 3127125

IUPAC1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC2CC2(Cl)Cl)cc1
InChIInChI=1S/C10H9Cl2NO2/c11-10(12)6-8(10)5-7-1-3-9(4-2-7)13(14)15/h1-4,8H,5-6H2
InChIKeyJFLNCNPFYVDSCN-UHFFFAOYSA-N
MW246.09 g/mol
LogP3.33
Rot. Bonds3

About 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene

1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene (PubChem CID 3127125) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene
PubChem CID3127125
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CC2CC2(Cl)Cl)cc1
InChIInChI=1S/C10H9Cl2NO2/c11-10(12)6-8(10)5-7-1-3-9(4-2-7)13(14)15/h1-4,8H,5-6H2
InChIKeyJFLNCNPFYVDSCN-UHFFFAOYSA-N
XLogP3.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 53.33
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'}

Analyze 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene 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-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene?
The IUPAC name of 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene (CID 3127125) is 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(CC2CC2(Cl)Cl)cc1.
What is the InChIKey of 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene?
The InChIKey is JFLNCNPFYVDSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c11-10(12)6-8(10)5-7-1-3-9(4-2-7)13(14)15/h1-4,8H,5-6H2.
What are the key properties of 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene?
1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene has a molecular weight of 246.09 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dichlorocyclopropyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 3127125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).