1,2-bis(bromomethyl)-4-nitrobenzene;ethane

C10H13Br2NO2 — CID 143301979

IUPAC1,2-bis(bromomethyl)-4-nitrobenzene;ethane
SMILESCC.O=[N+]([O-])c1ccc(CBr)c(CBr)c1
InChIInChI=1S/C8H7Br2NO2.C2H6/c9-4-6-1-2-8(11(12)13)3-7(6)5-10;1-2/h1-3H,4-5H2;1-2H3
InChIKeyWCHWIOXIMCWSDG-UHFFFAOYSA-N
MW339.03 g/mol
LogP4.41
Rot. Bonds3

About 1,2-bis(bromomethyl)-4-nitrobenzene;ethane

1,2-bis(bromomethyl)-4-nitrobenzene;ethane (PubChem CID 143301979) has the molecular formula C10H13Br2NO2 and a molecular weight of 339.03 g/mol. Its IUPAC name is 1,2-bis(bromomethyl)-4-nitrobenzene;ethane.

Molecular Properties

Compound Name1,2-bis(bromomethyl)-4-nitrobenzene;ethane
PubChem CID143301979
Molecular FormulaC10H13Br2NO2
Molecular Weight339.03 g/mol
Exact Mass336.93
IUPAC Name1,2-bis(bromomethyl)-4-nitrobenzene;ethane
SMILESCC.O=[N+]([O-])c1ccc(CBr)c(CBr)c1
InChIInChI=1S/C8H7Br2NO2.C2H6/c9-4-6-1-2-8(11(12)13)3-7(6)5-10;1-2/h1-3H,4-5H2;1-2H3
InChIKeyWCHWIOXIMCWSDG-UHFFFAOYSA-N
XLogP4.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.03
LogP ≤ 54.41
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-(bromomethyl)-2-(tert-butylsulfanylmethyl)-4-nitrobenzene
CID 58372814
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
2-(bromomethyl)-4-nitro-1-phenylbenzene
CID 14317417
2-(bromomethyl)-N-(3,5-dimethylphenyl)-N-methyl-4-nitroaniline
CID 107082535
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
CID 129185501
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
2-(bromomethyl)-N-(4-fluorophenyl)-N-methyl-4-nitroaniline
CID 107082463

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(bromomethyl)-4-nitrobenzene;ethane?
The IUPAC name of 1,2-bis(bromomethyl)-4-nitrobenzene;ethane (CID 143301979) is 1,2-bis(bromomethyl)-4-nitrobenzene;ethane.
What is the SMILES notation for 1,2-bis(bromomethyl)-4-nitrobenzene;ethane?
The canonical SMILES for 1,2-bis(bromomethyl)-4-nitrobenzene;ethane is CC.O=[N+]([O-])c1ccc(CBr)c(CBr)c1.
What is the InChIKey of 1,2-bis(bromomethyl)-4-nitrobenzene;ethane?
The InChIKey is WCHWIOXIMCWSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2NO2.C2H6/c9-4-6-1-2-8(11(12)13)3-7(6)5-10;1-2/h1-3H,4-5H2;1-2H3.
What are the key properties of 1,2-bis(bromomethyl)-4-nitrobenzene;ethane?
1,2-bis(bromomethyl)-4-nitrobenzene;ethane has a molecular weight of 339.03 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(bromomethyl)-4-nitrobenzene;ethane is sourced from PubChem (CID 143301979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).