4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene

C16H15BrClNO2 — CID 114382465

IUPAC4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
SMILESCC(Cc1ccc(Br)cc1[N+](=O)[O-])C(Cl)c1ccccc1
InChIInChI=1S/C16H15BrClNO2/c1-11(16(18)12-5-3-2-4-6-12)9-13-7-8-14(17)10-15(13)19(20)21/h2-8,10-11,16H,9H2,1H3
InChIKeyXLPKSPJRQSSOKS-UHFFFAOYSA-N
MW368.66 g/mol
LogP5.52
Rot. Bonds5

About 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene

4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene (PubChem CID 114382465) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
PubChem CID114382465
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Name4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
SMILESCC(Cc1ccc(Br)cc1[N+](=O)[O-])C(Cl)c1ccccc1
InChIInChI=1S/C16H15BrClNO2/c1-11(16(18)12-5-3-2-4-6-12)9-13-7-8-14(17)10-15(13)19(20)21/h2-8,10-11,16H,9H2,1H3
InChIKeyXLPKSPJRQSSOKS-UHFFFAOYSA-N
XLogP5.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.66
LogP ≤ 55.52
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

3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
CID 114382423
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene
CID 104846331
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
CID 65342405
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
1-(4-bromo-2-nitrophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 114382734
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene (CID 114382465) is 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene is CC(Cc1ccc(Br)cc1[N+](=O)[O-])C(Cl)c1ccccc1.
What is the InChIKey of 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene?
The InChIKey is XLPKSPJRQSSOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO2/c1-11(16(18)12-5-3-2-4-6-12)9-13-7-8-14(17)10-15(13)19(20)21/h2-8,10-11,16H,9H2,1H3.
What are the key properties of 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene?
4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene has a molecular weight of 368.66 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene is sourced from PubChem (CID 114382465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).