4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene

C14H11BrClNO3 — CID 124562419

IUPAC4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene
SMILESC[C@H](Oc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrClNO3/c1-9(10-2-4-11(15)5-3-10)20-12-6-7-13(16)14(8-12)17(18)19/h2-9H,1H3/t9-/m0/s1
InChIKeyQSQMTRDGZJPHRE-VIFPVBQESA-N
MW356.60 g/mol
LogP5.15
Rot. Bonds4

About 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene

4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene (PubChem CID 124562419) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene.

Molecular Properties

Compound Name4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene
PubChem CID124562419
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene
SMILESC[C@H](Oc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrClNO3/c1-9(10-2-4-11(15)5-3-10)20-12-6-7-13(16)14(8-12)17(18)19/h2-9H,1H3/t9-/m0/s1
InChIKeyQSQMTRDGZJPHRE-VIFPVBQESA-N
XLogP5.15
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[2-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene
CID 69023273
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 19637901
(4-chloro-3-nitrophenyl) carbamate
CID 175197742
4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
CID 55395120
(2R)-2-(3-bromophenoxy)-N-(4-chloro-3-nitrophenyl)propanamide
CID 1177889
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
N-(4-chloro-3-nitrophenyl)-4-propan-2-yloxybenzamide
CID 3351520
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048
[amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate
CID 90969115

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene?
The IUPAC name of 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene (CID 124562419) is 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene.
What is the SMILES notation for 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene?
The canonical SMILES for 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene is C[C@H](Oc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene?
The InChIKey is QSQMTRDGZJPHRE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H11BrClNO3/c1-9(10-2-4-11(15)5-3-10)20-12-6-7-13(16)14(8-12)17(18)19/h2-9H,1H3/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene?
4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene has a molecular weight of 356.60 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-bromophenyl)ethoxy]-1-chloro-2-nitrobenzene is sourced from PubChem (CID 124562419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).