2-(bromomethyl)-4-nitro-1-phenylbenzene

C13H10BrNO2 — CID 14317417

IUPAC2-(bromomethyl)-4-nitro-1-phenylbenzene
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)c(CBr)c1
InChIInChI=1S/C13H10BrNO2/c14-9-11-8-12(15(16)17)6-7-13(11)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeySEJGUDPANOBNKI-UHFFFAOYSA-N
MW292.13 g/mol
LogP4.16
Rot. Bonds3

About 2-(bromomethyl)-4-nitro-1-phenylbenzene

2-(bromomethyl)-4-nitro-1-phenylbenzene (PubChem CID 14317417) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is 2-(bromomethyl)-4-nitro-1-phenylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-nitro-1-phenylbenzene
PubChem CID14317417
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Name2-(bromomethyl)-4-nitro-1-phenylbenzene
SMILESO=[N+]([O-])c1ccc(-c2ccccc2)c(CBr)c1
InChIInChI=1S/C13H10BrNO2/c14-9-11-8-12(15(16)17)6-7-13(11)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeySEJGUDPANOBNKI-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

1-[(5-nitro-2-phenylphenyl)methyl]pyrrolidine
CID 101448759
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
4-nitro-2-(5-nitro-2-phenylphenyl)sulfonyl-1-phenylbenzene
CID 141390803
4-nitro-1-[(4-nitro-2-phenylphenyl)methoxymethyl]-2-phenylbenzene
CID 88772999
5-nitro-2-phenylbenzenesulfonyl chloride
CID 87546258
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
4-nitro-2-phenyl-1-propan-2-ylbenzene
CID 71283713
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
CID 11608998
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-nitro-1-phenylbenzene?
The IUPAC name of 2-(bromomethyl)-4-nitro-1-phenylbenzene (CID 14317417) is 2-(bromomethyl)-4-nitro-1-phenylbenzene.
What is the SMILES notation for 2-(bromomethyl)-4-nitro-1-phenylbenzene?
The canonical SMILES for 2-(bromomethyl)-4-nitro-1-phenylbenzene is O=[N+]([O-])c1ccc(-c2ccccc2)c(CBr)c1.
What is the InChIKey of 2-(bromomethyl)-4-nitro-1-phenylbenzene?
The InChIKey is SEJGUDPANOBNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c14-9-11-8-12(15(16)17)6-7-13(11)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-(bromomethyl)-4-nitro-1-phenylbenzene?
2-(bromomethyl)-4-nitro-1-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)-4-nitro-1-phenylbenzene is sourced from PubChem (CID 14317417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).