2-(bromomethyl)-1-nitro-3-phenylbenzene

C13H10BrNO2 — CID 14317416

IUPAC2-(bromomethyl)-1-nitro-3-phenylbenzene
SMILESO=[N+]([O-])c1cccc(-c2ccccc2)c1CBr
InChIInChI=1S/C13H10BrNO2/c14-9-12-11(10-5-2-1-3-6-10)7-4-8-13(12)15(16)17/h1-8H,9H2
InChIKeyXMAIPCUITULELN-UHFFFAOYSA-N
MW292.13 g/mol
LogP4.16
Rot. Bonds3

About 2-(bromomethyl)-1-nitro-3-phenylbenzene

2-(bromomethyl)-1-nitro-3-phenylbenzene (PubChem CID 14317416) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is 2-(bromomethyl)-1-nitro-3-phenylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-nitro-3-phenylbenzene
PubChem CID14317416
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Name2-(bromomethyl)-1-nitro-3-phenylbenzene
SMILESO=[N+]([O-])c1cccc(-c2ccccc2)c1CBr
InChIInChI=1S/C13H10BrNO2/c14-9-12-11(10-5-2-1-3-6-10)7-4-8-13(12)15(16)17/h1-8H,9H2
InChIKeyXMAIPCUITULELN-UHFFFAOYSA-N
XLogP4.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 54.16
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

2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
CID 19771317
2-(bromomethyl)-1,3-dinitrobenzene
CID 10848958
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
1-nitro-2-phenylbenzene;pyridine
CID 174774599
2-nitro-6-phenylbenzamide
CID 139649407
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
N-(2-nitrophenyl)-2-phenyl-6-(4-phenylphenyl)aniline
CID 177082964
2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene
CID 118918126
2-(bromomethyl)-4-nitro-1-phenylbenzene
CID 14317417
2-(2,6-diphenylphenyl)acetic acid
CID 69422987
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-nitro-3-phenylbenzene?
The IUPAC name of 2-(bromomethyl)-1-nitro-3-phenylbenzene (CID 14317416) is 2-(bromomethyl)-1-nitro-3-phenylbenzene.
What is the SMILES notation for 2-(bromomethyl)-1-nitro-3-phenylbenzene?
The canonical SMILES for 2-(bromomethyl)-1-nitro-3-phenylbenzene is O=[N+]([O-])c1cccc(-c2ccccc2)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-nitro-3-phenylbenzene?
The InChIKey is XMAIPCUITULELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c14-9-12-11(10-5-2-1-3-6-10)7-4-8-13(12)15(16)17/h1-8H,9H2.
What are the key properties of 2-(bromomethyl)-1-nitro-3-phenylbenzene?
2-(bromomethyl)-1-nitro-3-phenylbenzene has a molecular weight of 292.13 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-nitro-3-phenylbenzene is sourced from PubChem (CID 14317416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).