(E)-4-bromo-2,4-dinitropent-2-ene

C5H7BrN2O4 — CID 139243881

IUPAC(E)-4-bromo-2,4-dinitropent-2-ene
SMILESC/C(=C\C(C)(Br)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7BrN2O4/c1-4(7(9)10)3-5(2,6)8(11)12/h3H,1-2H3/b4-3+
InChIKeyVEUJZEUISIWPOW-ONEGZZNKSA-N
MW239.02 g/mol
LogP1.55
Rot. Bonds3

About (E)-4-bromo-2,4-dinitropent-2-ene

(E)-4-bromo-2,4-dinitropent-2-ene (PubChem CID 139243881) has the molecular formula C5H7BrN2O4 and a molecular weight of 239.02 g/mol. Its IUPAC name is (E)-4-bromo-2,4-dinitropent-2-ene.

Molecular Properties

Compound Name(E)-4-bromo-2,4-dinitropent-2-ene
PubChem CID139243881
Molecular FormulaC5H7BrN2O4
Molecular Weight239.02 g/mol
Exact Mass237.96
IUPAC Name(E)-4-bromo-2,4-dinitropent-2-ene
SMILESC/C(=C\C(C)(Br)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7BrN2O4/c1-4(7(9)10)3-5(2,6)8(11)12/h3H,1-2H3/b4-3+
InChIKeyVEUJZEUISIWPOW-ONEGZZNKSA-N
XLogP1.55
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.02
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-2,4-dinitropent-2-ene?
The IUPAC name of (E)-4-bromo-2,4-dinitropent-2-ene (CID 139243881) is (E)-4-bromo-2,4-dinitropent-2-ene.
What is the SMILES notation for (E)-4-bromo-2,4-dinitropent-2-ene?
The canonical SMILES for (E)-4-bromo-2,4-dinitropent-2-ene is C/C(=C\C(C)(Br)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (E)-4-bromo-2,4-dinitropent-2-ene?
The InChIKey is VEUJZEUISIWPOW-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7BrN2O4/c1-4(7(9)10)3-5(2,6)8(11)12/h3H,1-2H3/b4-3+.
What are the key properties of (E)-4-bromo-2,4-dinitropent-2-ene?
(E)-4-bromo-2,4-dinitropent-2-ene has a molecular weight of 239.02 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-2,4-dinitropent-2-ene is sourced from PubChem (CID 139243881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).