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

C16H15BrClNO2 — CID 104846331

IUPAC2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene
SMILESCC(Cc1ccc([N+](=O)[O-])cc1Br)C(Cl)c1ccccc1
InChIInChI=1S/C16H15BrClNO2/c1-11(16(18)12-5-3-2-4-6-12)9-13-7-8-14(19(20)21)10-15(13)17/h2-8,10-11,16H,9H2,1H3
InChIKeyGNOCTFYMELWRCE-UHFFFAOYSA-N
MW368.66 g/mol
LogP5.52
Rot. Bonds5

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

2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene (PubChem CID 104846331) has the molecular formula C16H15BrClNO2 and a molecular weight of 368.66 g/mol. Its IUPAC name is 2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene.

Molecular Properties

Compound Name2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene
PubChem CID104846331
Molecular FormulaC16H15BrClNO2
Molecular Weight368.66 g/mol
Exact Mass367.00
IUPAC Name2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene
SMILESCC(Cc1ccc([N+](=O)[O-])cc1Br)C(Cl)c1ccccc1
InChIInChI=1S/C16H15BrClNO2/c1-11(16(18)12-5-3-2-4-6-12)9-13-7-8-14(19(20)21)10-15(13)17/h2-8,10-11,16H,9H2,1H3
InChIKeyGNOCTFYMELWRCE-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

4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium
CID 87899109
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81405020
1-(2-chloro-2-phenylethyl)-2-fluoro-4-nitrobenzene
CID 55162414
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
CID 78953005
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene?
The IUPAC name of 2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene (CID 104846331) is 2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene.
What is the SMILES notation for 2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene?
The canonical SMILES for 2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene is CC(Cc1ccc([N+](=O)[O-])cc1Br)C(Cl)c1ccccc1.
What is the InChIKey of 2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene?
The InChIKey is GNOCTFYMELWRCE-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(19(20)21)10-15(13)17/h2-8,10-11,16H,9H2,1H3.
What are the key properties of 2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene?
2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-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 2-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-4-nitrobenzene is sourced from PubChem (CID 104846331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).