2,3-dibromo-2-nitrobutane

C4H7Br2NO2 — CID 119095456

IUPAC2,3-dibromo-2-nitrobutane
SMILESCC(Br)C(C)(Br)[N+](=O)[O-]
InChIInChI=1S/C4H7Br2NO2/c1-3(5)4(2,6)7(8)9/h3H,1-2H3
InChIKeyOIRKMVDEMHAUIS-UHFFFAOYSA-N
MW260.91 g/mol
LogP2.16
Rot. Bonds2

About 2,3-dibromo-2-nitrobutane

2,3-dibromo-2-nitrobutane (PubChem CID 119095456) has the molecular formula C4H7Br2NO2 and a molecular weight of 260.91 g/mol. Its IUPAC name is 2,3-dibromo-2-nitrobutane.

Molecular Properties

Compound Name2,3-dibromo-2-nitrobutane
PubChem CID119095456
Molecular FormulaC4H7Br2NO2
Molecular Weight260.91 g/mol
Exact Mass258.88
IUPAC Name2,3-dibromo-2-nitrobutane
SMILESCC(Br)C(C)(Br)[N+](=O)[O-]
InChIInChI=1S/C4H7Br2NO2/c1-3(5)4(2,6)7(8)9/h3H,1-2H3
InChIKeyOIRKMVDEMHAUIS-UHFFFAOYSA-N
XLogP2.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.91
LogP ≤ 52.16
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

(2R,4R)-2,4-dibromo-2,4-dinitro-3-propan-2-yloxypentane
CID 125484341
2-bromo-2-nitropentan-3-ol
CID 87280074
(1-acetyloxy-2-bromo-2-nitropropyl) acetate
CID 88635349
(2R,4R)-2,4-dibromo-2,4-dinitro-3-propoxypentane
CID 125484260
1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
CID 121221221
2,2-dimethylpropane trinitrate
CID 18674756
2-bromo-1,1-dinitropropane
CID 174675977
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
(1,2,2-tribromo-2-nitroethyl)benzene
CID 15311500
2-nitropropane-1,1,2-triol
CID 174858439
4-methyl-4-nitropentan-2-ol
CID 12028005
2-hydroxy-2-nitropropanoic acid
CID 90460213

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-2-nitrobutane?
The IUPAC name of 2,3-dibromo-2-nitrobutane (CID 119095456) is 2,3-dibromo-2-nitrobutane.
What is the SMILES notation for 2,3-dibromo-2-nitrobutane?
The canonical SMILES for 2,3-dibromo-2-nitrobutane is CC(Br)C(C)(Br)[N+](=O)[O-].
What is the InChIKey of 2,3-dibromo-2-nitrobutane?
The InChIKey is OIRKMVDEMHAUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Br2NO2/c1-3(5)4(2,6)7(8)9/h3H,1-2H3.
What are the key properties of 2,3-dibromo-2-nitrobutane?
2,3-dibromo-2-nitrobutane has a molecular weight of 260.91 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-2-nitrobutane is sourced from PubChem (CID 119095456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).