(E)-4-bromo-2-methyl-1-nitrobut-2-ene

C5H8BrNO2 — CID 88778707

IUPAC(E)-4-bromo-2-methyl-1-nitrobut-2-ene
SMILESC/C(=C\CBr)C[N+](=O)[O-]
InChIInChI=1S/C5H8BrNO2/c1-5(2-3-6)4-7(8)9/h2H,3-4H2,1H3/b5-2+
InChIKeyWUCDMBAKYZOCRA-GORDUTHDSA-N
MW194.03 g/mol
LogP1.60
Rot. Bonds3

About (E)-4-bromo-2-methyl-1-nitrobut-2-ene

(E)-4-bromo-2-methyl-1-nitrobut-2-ene (PubChem CID 88778707) has the molecular formula C5H8BrNO2 and a molecular weight of 194.03 g/mol. Its IUPAC name is (E)-4-bromo-2-methyl-1-nitrobut-2-ene.

Molecular Properties

Compound Name(E)-4-bromo-2-methyl-1-nitrobut-2-ene
PubChem CID88778707
Molecular FormulaC5H8BrNO2
Molecular Weight194.03 g/mol
Exact Mass192.97
IUPAC Name(E)-4-bromo-2-methyl-1-nitrobut-2-ene
SMILESC/C(=C\CBr)C[N+](=O)[O-]
InChIInChI=1S/C5H8BrNO2/c1-5(2-3-6)4-7(8)9/h2H,3-4H2,1H3/b5-2+
InChIKeyWUCDMBAKYZOCRA-GORDUTHDSA-N
XLogP1.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.03
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[(E)-3-methyl-4-nitrobut-2-enyl] nitrate
CID 23263221
(3-methyl-4-nitrobut-2-enyl)phosphonic acid
CID 173442339
hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol
CID 173441559
3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol
CID 173441540
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
iron;2-nitroacetate;diacetate
CID 173438416
(6E)-2,6-dimethyl-9-nitronona-2,6-diene
CID 10535934
4-methyl-5-nitro-2-nitrosopent-3-enamide
CID 57239396
methyl 8-bromo-2,6-dimethylocta-2,6-dienoate
CID 76842372
(E)-1,3-dibromobut-2-ene
CID 11117390
1-bromo-3,7,10,11-tetramethyldodeca-2,6,10-triene
CID 54124836
2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol
CID 88779491

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-2-methyl-1-nitrobut-2-ene?
The IUPAC name of (E)-4-bromo-2-methyl-1-nitrobut-2-ene (CID 88778707) is (E)-4-bromo-2-methyl-1-nitrobut-2-ene.
What is the SMILES notation for (E)-4-bromo-2-methyl-1-nitrobut-2-ene?
The canonical SMILES for (E)-4-bromo-2-methyl-1-nitrobut-2-ene is C/C(=C\CBr)C[N+](=O)[O-].
What is the InChIKey of (E)-4-bromo-2-methyl-1-nitrobut-2-ene?
The InChIKey is WUCDMBAKYZOCRA-GORDUTHDSA-N. The full InChI is InChI=1S/C5H8BrNO2/c1-5(2-3-6)4-7(8)9/h2H,3-4H2,1H3/b5-2+.
What are the key properties of (E)-4-bromo-2-methyl-1-nitrobut-2-ene?
(E)-4-bromo-2-methyl-1-nitrobut-2-ene has a molecular weight of 194.03 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-2-methyl-1-nitrobut-2-ene is sourced from PubChem (CID 88778707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).