4-bromo-1-nitro-2-(2-phenylethyl)benzene

C14H12BrNO2 — CID 58425619

IUPAC4-bromo-1-nitro-2-(2-phenylethyl)benzene
SMILESO=[N+]([O-])c1ccc(Br)cc1CCc1ccccc1
InChIInChI=1S/C14H12BrNO2/c15-13-8-9-14(16(17)18)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyHMDJPCFOTLZBIN-UHFFFAOYSA-N
MW306.16 g/mol
LogP4.14
Rot. Bonds4

About 4-bromo-1-nitro-2-(2-phenylethyl)benzene

4-bromo-1-nitro-2-(2-phenylethyl)benzene (PubChem CID 58425619) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is 4-bromo-1-nitro-2-(2-phenylethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-nitro-2-(2-phenylethyl)benzene
PubChem CID58425619
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name4-bromo-1-nitro-2-(2-phenylethyl)benzene
SMILESO=[N+]([O-])c1ccc(Br)cc1CCc1ccccc1
InChIInChI=1S/C14H12BrNO2/c15-13-8-9-14(16(17)18)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2
InChIKeyHMDJPCFOTLZBIN-UHFFFAOYSA-N
XLogP4.14
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 54.14
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

4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
3-(5-bromo-2-nitrophenyl)propanenitrile
CID 130898075
2-[(5-bromo-2-nitrophenyl)methyl]pyridine
CID 158574043
4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
CID 65342405
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
CID 63462520
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-nitro-2-(2-phenylethyl)benzene?
The IUPAC name of 4-bromo-1-nitro-2-(2-phenylethyl)benzene (CID 58425619) is 4-bromo-1-nitro-2-(2-phenylethyl)benzene.
What is the SMILES notation for 4-bromo-1-nitro-2-(2-phenylethyl)benzene?
The canonical SMILES for 4-bromo-1-nitro-2-(2-phenylethyl)benzene is O=[N+]([O-])c1ccc(Br)cc1CCc1ccccc1.
What is the InChIKey of 4-bromo-1-nitro-2-(2-phenylethyl)benzene?
The InChIKey is HMDJPCFOTLZBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-13-8-9-14(16(17)18)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2.
What are the key properties of 4-bromo-1-nitro-2-(2-phenylethyl)benzene?
4-bromo-1-nitro-2-(2-phenylethyl)benzene has a molecular weight of 306.16 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-nitro-2-(2-phenylethyl)benzene is sourced from PubChem (CID 58425619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).