1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene

C16H15Cl2NO2 — CID 57097729

IUPAC1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene
SMILESCC(CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H15Cl2NO2/c1-11(19(20)21)10-16(12-2-6-14(17)7-3-12)13-4-8-15(18)9-5-13/h2-9,11,16H,10H2,1H3
InChIKeyWFNNKFUKXHVKJI-UHFFFAOYSA-N
MW324.21 g/mol
LogP5.18
Rot. Bonds5

About 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene

1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene (PubChem CID 57097729) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene
PubChem CID57097729
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene
SMILESCC(CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H15Cl2NO2/c1-11(19(20)21)10-16(12-2-6-14(17)7-3-12)13-4-8-15(18)9-5-13/h2-9,11,16H,10H2,1H3
InChIKeyWFNNKFUKXHVKJI-UHFFFAOYSA-N
XLogP5.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.21
LogP ≤ 55.18
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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Related Compounds

1-chloro-4-(3,3,3-trifluoro-1-methoxy-2-nitropropyl)benzene
CID 14699127
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene
CID 76969774
[1-(4-chlorophenyl)-2-nitropropyl] acetate
CID 11043413
1-[benzenesulfonyl(nitro)methyl]-4-chlorobenzene
CID 122377377
1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene
CID 15473959
2,2-bis(4-chlorophenyl)ethanamine
CID 13110442
5-[1,3-bis(4-chlorophenyl)butyl]-2-hydroxybenzoic acid
CID 151214725
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
[1-(4-chlorophenyl)-2-nitroethyl] nitrate
CID 10562404
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
1-chloro-4-nitrobenzene;ethane
CID 90737802

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene?
The IUPAC name of 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene (CID 57097729) is 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene.
What is the SMILES notation for 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene?
The canonical SMILES for 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene is CC(CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene?
The InChIKey is WFNNKFUKXHVKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-11(19(20)21)10-16(12-2-6-14(17)7-3-12)13-4-8-15(18)9-5-13/h2-9,11,16H,10H2,1H3.
What are the key properties of 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene?
1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene has a molecular weight of 324.21 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene is sourced from PubChem (CID 57097729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).