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

C12H13Cl2NO2 — CID 79580938

IUPAC4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1CCC(Cl)C1CC1
InChIInChI=1S/C12H13Cl2NO2/c13-10-4-6-12(15(16)17)9(7-10)3-5-11(14)8-1-2-8/h4,6-8,11H,1-3,5H2
InChIKeyZPDFTCGYWLBEKL-UHFFFAOYSA-N
MW274.15 g/mol
LogP4.20
Rot. Bonds5

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

4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene (PubChem CID 79580938) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene.

Molecular Properties

Compound Name4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene
PubChem CID79580938
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)cc1CCC(Cl)C1CC1
InChIInChI=1S/C12H13Cl2NO2/c13-10-4-6-12(15(16)17)9(7-10)3-5-11(14)8-1-2-8/h4,6-8,11H,1-3,5H2
InChIKeyZPDFTCGYWLBEKL-UHFFFAOYSA-N
XLogP4.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 54.20
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-(3-chloro-3-cyclopropylpropyl)-2-fluoro-3-nitrobenzene
CID 107350564
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 79555362
1-(5-chloro-2-nitrophenyl)-N-propylhexan-3-amine
CID 79580839
2-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-4-chloro-1-nitrobenzene
CID 79556177
2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 79556325
2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
3-[(5-chloro-2-nitrophenyl)methoxy]azetidine
CID 79580917
N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79579736
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
CID 79579986

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene?
The IUPAC name of 4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene (CID 79580938) is 4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene.
What is the SMILES notation for 4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene?
The canonical SMILES for 4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene is O=[N+]([O-])c1ccc(Cl)cc1CCC(Cl)C1CC1.
What is the InChIKey of 4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene?
The InChIKey is ZPDFTCGYWLBEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c13-10-4-6-12(15(16)17)9(7-10)3-5-11(14)8-1-2-8/h4,6-8,11H,1-3,5H2.
What are the key properties of 4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene?
4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene has a molecular weight of 274.15 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-chloro-3-cyclopropylpropyl)-1-nitrobenzene is sourced from PubChem (CID 79580938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).