2-benzyl-1-bromo-4-chloro-3-nitrobenzene

C13H9BrClNO2 — CID 141415217

IUPAC2-benzyl-1-bromo-4-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)ccc(Br)c1Cc1ccccc1
InChIInChI=1S/C13H9BrClNO2/c14-11-6-7-12(15)13(16(17)18)10(11)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyNWDRGSMJBFMFSX-UHFFFAOYSA-N
MW326.58 g/mol
LogP4.60
Rot. Bonds3

About 2-benzyl-1-bromo-4-chloro-3-nitrobenzene

2-benzyl-1-bromo-4-chloro-3-nitrobenzene (PubChem CID 141415217) has the molecular formula C13H9BrClNO2 and a molecular weight of 326.58 g/mol. Its IUPAC name is 2-benzyl-1-bromo-4-chloro-3-nitrobenzene.

Molecular Properties

Compound Name2-benzyl-1-bromo-4-chloro-3-nitrobenzene
PubChem CID141415217
Molecular FormulaC13H9BrClNO2
Molecular Weight326.58 g/mol
Exact Mass324.95
IUPAC Name2-benzyl-1-bromo-4-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)ccc(Br)c1Cc1ccccc1
InChIInChI=1S/C13H9BrClNO2/c14-11-6-7-12(15)13(16(17)18)10(11)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyNWDRGSMJBFMFSX-UHFFFAOYSA-N
XLogP4.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 54.60
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

(3,6-dichloro-2-nitrophenyl)methanol
CID 131014118
1-bromo-3,4-dichloro-2-nitrobenzene
CID 118813548
4,6-dibenzyl-3-nitropyridine-2,5-diamine
CID 164532342
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
4-benzyl-6-bromo-3-nitropyridin-2-amine
CID 87407039
1-[(2-bromophenyl)methoxy]-3-chloro-2-nitrobenzene
CID 104835460
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
4-chloro-3-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 24903149
1-(4-bromo-3-chloro-2-nitrophenyl)-2-(3-chloro-2-nitrophenyl)hydrazine
CID 170430604
4-bromo-3-nitro-2-propylbenzoic acid
CID 70403385
3-(aminomethyl)-4-bromo-2-nitrobenzonitrile
CID 171014583
3,6-dichloro-2-nitroaniline
CID 3576459

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-bromo-4-chloro-3-nitrobenzene?
The IUPAC name of 2-benzyl-1-bromo-4-chloro-3-nitrobenzene (CID 141415217) is 2-benzyl-1-bromo-4-chloro-3-nitrobenzene.
What is the SMILES notation for 2-benzyl-1-bromo-4-chloro-3-nitrobenzene?
The canonical SMILES for 2-benzyl-1-bromo-4-chloro-3-nitrobenzene is O=[N+]([O-])c1c(Cl)ccc(Br)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-bromo-4-chloro-3-nitrobenzene?
The InChIKey is NWDRGSMJBFMFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO2/c14-11-6-7-12(15)13(16(17)18)10(11)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-benzyl-1-bromo-4-chloro-3-nitrobenzene?
2-benzyl-1-bromo-4-chloro-3-nitrobenzene has a molecular weight of 326.58 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-bromo-4-chloro-3-nitrobenzene is sourced from PubChem (CID 141415217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).