1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene

C14H10Br2ClNO2 — CID 101113752

IUPAC1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc([C@@H](Br)[C@@H](Br)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10Br2ClNO2/c15-13(9-1-5-11(17)6-2-9)14(16)10-3-7-12(8-4-10)18(19)20/h1-8,13-14H/t13-,14+/m0/s1
InChIKeyKOYDEKDZJKNUAA-UONOGXRCSA-N
MW419.50 g/mol
LogP5.82
Rot. Bonds4

About 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene

1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene (PubChem CID 101113752) has the molecular formula C14H10Br2ClNO2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
PubChem CID101113752
Molecular FormulaC14H10Br2ClNO2
Molecular Weight419.50 g/mol
Exact Mass416.88
IUPAC Name1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc([C@@H](Br)[C@@H](Br)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H10Br2ClNO2/c15-13(9-1-5-11(17)6-2-9)14(16)10-3-7-12(8-4-10)18(19)20/h1-8,13-14H/t13-,14+/m0/s1
InChIKeyKOYDEKDZJKNUAA-UONOGXRCSA-N
XLogP5.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.82
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

CID 70381437
CID 70381437
1-chloro-4-nitrobenzene;ethane
CID 90737802
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
(E)-1-(4-chlorophenyl)-2-methyl-3-(4-nitrophenyl)prop-2-en-1-ol
CID 46868797
(2R)-2-bromo-2-(4-nitrophenyl)acetyl chloride
CID 101030813
1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
CID 134930183
1-[(1S,2R)-1,2-dibromo-2-[4-[(1R,2S)-1,2-dibromo-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 100805136
3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
N-[(4-chlorophenyl)-phenylmethyl]-4-nitroaniline
CID 12000204
1-(4-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064293
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-nitroanilino)propan-1-ol
CID 132590823

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene?
The IUPAC name of 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene (CID 101113752) is 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene?
The canonical SMILES for 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene is O=[N+]([O-])c1ccc([C@@H](Br)[C@@H](Br)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene?
The InChIKey is KOYDEKDZJKNUAA-UONOGXRCSA-N. The full InChI is InChI=1S/C14H10Br2ClNO2/c15-13(9-1-5-11(17)6-2-9)14(16)10-3-7-12(8-4-10)18(19)20/h1-8,13-14H/t13-,14+/m0/s1.
What are the key properties of 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene?
1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene has a molecular weight of 419.50 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1,2-dibromo-2-(4-chlorophenyl)ethyl]-4-nitrobenzene is sourced from PubChem (CID 101113752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).