1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene

C16H15Cl2NO2 — CID 76969774

IUPAC1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene
SMILESCC[C@H](C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3/t15-/m1/s1
InChIKeySXLBEAVIHFLZQB-OAHLLOKOSA-N
MW324.21 g/mol
LogP5.18
Rot. Bonds5

About 1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene

1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene (PubChem CID 76969774) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene
PubChem CID76969774
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene
SMILESCC[C@H](C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3/t15-/m1/s1
InChIKeySXLBEAVIHFLZQB-OAHLLOKOSA-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

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CID 143919567
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
1-chloro-4-[1-(4-chlorophenyl)-3-nitrobutyl]benzene
CID 57097729
5-[1-(4-tert-butylphenyl)-2-nitrobutyl]-1,3-benzodioxole
CID 21484382
1-chloro-4-nitrobenzene;ethane
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1-(4-chlorophenyl)-2-nitrobutan-1-one
CID 11601047
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
CID 101113752
1-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 43234886
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-(4-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064293
2-chloro-2-(4-chlorophenyl)-N,N-diethylacetamide
CID 62225355
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene?
The IUPAC name of 1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene (CID 76969774) is 1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene.
What is the SMILES notation for 1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene?
The canonical SMILES for 1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene is CC[C@H](C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene?
The InChIKey is SXLBEAVIHFLZQB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3/t15-/m1/s1.
What are the key properties of 1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene?
1-chloro-4-[(2R)-1-(4-chlorophenyl)-2-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-[(2R)-1-(4-chlorophenyl)-2-nitrobutyl]benzene is sourced from PubChem (CID 76969774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).