2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene

C14H10Br2N2O4 — CID 19771317

IUPAC2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(-c2cccc([N+](=O)[O-])c2CBr)c1CBr
InChIInChI=1S/C14H10Br2N2O4/c15-7-11-9(3-1-5-13(11)17(19)20)10-4-2-6-14(18(21)22)12(10)8-16/h1-6H,7-8H2
InChIKeyOPFYVPKXZFGVCV-UHFFFAOYSA-N
MW430.05 g/mol
LogP4.96
Rot. Bonds5

About 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene

2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene (PubChem CID 19771317) has the molecular formula C14H10Br2N2O4 and a molecular weight of 430.05 g/mol. Its IUPAC name is 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
PubChem CID19771317
Molecular FormulaC14H10Br2N2O4
Molecular Weight430.05 g/mol
Exact Mass427.90
IUPAC Name2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(-c2cccc([N+](=O)[O-])c2CBr)c1CBr
InChIInChI=1S/C14H10Br2N2O4/c15-7-11-9(3-1-5-13(11)17(19)20)10-4-2-6-14(18(21)22)12(10)8-16/h1-6H,7-8H2
InChIKeyOPFYVPKXZFGVCV-UHFFFAOYSA-N
XLogP4.96
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.05
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1,3-dinitrobenzene
CID 10848958
2-(bromomethyl)-1-nitro-3-phenylbenzene
CID 14317416
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
[2-(bromomethyl)-6-nitrophenyl]methanol
CID 133061425
2-(bromomethyl)-1-(ethoxymethyl)-3-nitrobenzene
CID 118918126
2-[2-(bromomethyl)-3-nitrophenyl]-1-(diaminomethylidene)guanidine
CID 168606043
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-3-nitrophenoxy]-3-nitrobenzene
CID 141129742
2-ethyl-3-nitrophenol
CID 59302303
(2-bromo-6-nitrophenyl)methyl-trifluoroboranuide
CID 171374100
[2-(bromomethyl)-6-nitrophenyl]hydrazine
CID 118855249
1-(2-bromo-6-nitrophenyl)-N,N-dimethylmethanamine
CID 165469208

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene?
The IUPAC name of 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene (CID 19771317) is 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene?
The canonical SMILES for 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene is O=[N+]([O-])c1cccc(-c2cccc([N+](=O)[O-])c2CBr)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene?
The InChIKey is OPFYVPKXZFGVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O4/c15-7-11-9(3-1-5-13(11)17(19)20)10-4-2-6-14(18(21)22)12(10)8-16/h1-6H,7-8H2.
What are the key properties of 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene?
2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene has a molecular weight of 430.05 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-[2-(bromomethyl)-3-nitrophenyl]-3-nitrobenzene is sourced from PubChem (CID 19771317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).