1-bromo-2-[bromo(nitro)methyl]benzene

C7H5Br2NO2 — CID 57117136

IUPAC1-bromo-2-[bromo(nitro)methyl]benzene
SMILESO=[N+]([O-])C(Br)c1ccccc1Br
InChIInChI=1S/C7H5Br2NO2/c8-6-4-2-1-3-5(6)7(9)10(11)12/h1-4,7H
InChIKeyRCANVVBRJWCBCN-UHFFFAOYSA-N
MW294.93 g/mol
LogP3.12
Rot. Bonds2

About 1-bromo-2-[bromo(nitro)methyl]benzene

1-bromo-2-[bromo(nitro)methyl]benzene (PubChem CID 57117136) has the molecular formula C7H5Br2NO2 and a molecular weight of 294.93 g/mol. Its IUPAC name is 1-bromo-2-[bromo(nitro)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[bromo(nitro)methyl]benzene
PubChem CID57117136
Molecular FormulaC7H5Br2NO2
Molecular Weight294.93 g/mol
Exact Mass292.87
IUPAC Name1-bromo-2-[bromo(nitro)methyl]benzene
SMILESO=[N+]([O-])C(Br)c1ccccc1Br
InChIInChI=1S/C7H5Br2NO2/c8-6-4-2-1-3-5(6)7(9)10(11)12/h1-4,7H
InChIKeyRCANVVBRJWCBCN-UHFFFAOYSA-N
XLogP3.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.93
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
CID 150861933
1-[2-(2-bromophenyl)-2-chloroethyl]-2-nitrobenzene
CID 63519874
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal
CID 75237476
1-bromo-2-nitrobenzene
CID 158366116
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
1-(2-bromophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61064825
methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
CID 11023882
(2-bromophenyl)methanediamine
CID 22286781
(2S,3R)-2,3-dibromo-3-(2-bromophenyl)propanoic acid
CID 95858564
2,3-dibromo-3-(2-bromophenyl)propanoic acid
CID 5127524
(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol
CID 102159950

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[bromo(nitro)methyl]benzene?
The IUPAC name of 1-bromo-2-[bromo(nitro)methyl]benzene (CID 57117136) is 1-bromo-2-[bromo(nitro)methyl]benzene.
What is the SMILES notation for 1-bromo-2-[bromo(nitro)methyl]benzene?
The canonical SMILES for 1-bromo-2-[bromo(nitro)methyl]benzene is O=[N+]([O-])C(Br)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-[bromo(nitro)methyl]benzene?
The InChIKey is RCANVVBRJWCBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2NO2/c8-6-4-2-1-3-5(6)7(9)10(11)12/h1-4,7H.
What are the key properties of 1-bromo-2-[bromo(nitro)methyl]benzene?
1-bromo-2-[bromo(nitro)methyl]benzene has a molecular weight of 294.93 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[bromo(nitro)methyl]benzene is sourced from PubChem (CID 57117136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).