1,4-dibromo-1,4-dinitrobutane

C4H6Br2N2O4 — CID 14089016

IUPAC1,4-dibromo-1,4-dinitrobutane
SMILESO=[N+]([O-])C(Br)CCC(Br)[N+](=O)[O-]
InChIInChI=1S/C4H6Br2N2O4/c5-3(7(9)10)1-2-4(6)8(11)12/h3-4H,1-2H2
InChIKeyBTRADJNUBHHBHV-UHFFFAOYSA-N
MW305.91 g/mol
LogP1.76
Rot. Bonds5

About 1,4-dibromo-1,4-dinitrobutane

1,4-dibromo-1,4-dinitrobutane (PubChem CID 14089016) has the molecular formula C4H6Br2N2O4 and a molecular weight of 305.91 g/mol. Its IUPAC name is 1,4-dibromo-1,4-dinitrobutane.

Molecular Properties

Compound Name1,4-dibromo-1,4-dinitrobutane
PubChem CID14089016
Molecular FormulaC4H6Br2N2O4
Molecular Weight305.91 g/mol
Exact Mass303.87
IUPAC Name1,4-dibromo-1,4-dinitrobutane
SMILESO=[N+]([O-])C(Br)CCC(Br)[N+](=O)[O-]
InChIInChI=1S/C4H6Br2N2O4/c5-3(7(9)10)1-2-4(6)8(11)12/h3-4H,1-2H2
InChIKeyBTRADJNUBHHBHV-UHFFFAOYSA-N
XLogP1.76
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.91
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-bromo-2-nitroethanol
CID 76972500
2-bromo-1,1-dinitropropane
CID 174675977
3-bromo-3-nitroprop-1-ene
CID 123397515
3-bromo-4-nitropentan-1-ol
CID 174456349
1,1,6,6-tetranitrohexane
CID 119097401
1-bromobutyl nitrate
CID 87298697
(2S)-2-bromopropan-1-ol;nitric acid
CID 71377270
CID 20695325
CID 20695325
2-bromo-1-nitropropane-1,3-diol
CID 22119338
(2S,5R)-2,5-dinitrohexane-1,6-diol
CID 92543376
3-bromo-4-nitrobutan-2-one
CID 10012895
2-methyl-3-nitrobutane
CID 13185641

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-1,4-dinitrobutane?
The IUPAC name of 1,4-dibromo-1,4-dinitrobutane (CID 14089016) is 1,4-dibromo-1,4-dinitrobutane.
What is the SMILES notation for 1,4-dibromo-1,4-dinitrobutane?
The canonical SMILES for 1,4-dibromo-1,4-dinitrobutane is O=[N+]([O-])C(Br)CCC(Br)[N+](=O)[O-].
What is the InChIKey of 1,4-dibromo-1,4-dinitrobutane?
The InChIKey is BTRADJNUBHHBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Br2N2O4/c5-3(7(9)10)1-2-4(6)8(11)12/h3-4H,1-2H2.
What are the key properties of 1,4-dibromo-1,4-dinitrobutane?
1,4-dibromo-1,4-dinitrobutane has a molecular weight of 305.91 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-1,4-dinitrobutane is sourced from PubChem (CID 14089016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).