(3E)-4-bromo-5-nitropenta-1,3-diene

C5H6BrNO2 — CID 118219089

IUPAC(3E)-4-bromo-5-nitropenta-1,3-diene
SMILESC=C/C=C(/Br)C[N+](=O)[O-]
InChIInChI=1S/C5H6BrNO2/c1-2-3-5(6)4-7(8)9/h2-3H,1,4H2/b5-3+
InChIKeyDVYVKVDKMXQCAZ-HWKANZROSA-N
MW192.01 g/mol
LogP1.73
Rot. Bonds3

About (3E)-4-bromo-5-nitropenta-1,3-diene

(3E)-4-bromo-5-nitropenta-1,3-diene (PubChem CID 118219089) has the molecular formula C5H6BrNO2 and a molecular weight of 192.01 g/mol. Its IUPAC name is (3E)-4-bromo-5-nitropenta-1,3-diene.

Molecular Properties

Compound Name(3E)-4-bromo-5-nitropenta-1,3-diene
PubChem CID118219089
Molecular FormulaC5H6BrNO2
Molecular Weight192.01 g/mol
Exact Mass190.96
IUPAC Name(3E)-4-bromo-5-nitropenta-1,3-diene
SMILESC=C/C=C(/Br)C[N+](=O)[O-]
InChIInChI=1S/C5H6BrNO2/c1-2-3-5(6)4-7(8)9/h2-3H,1,4H2/b5-3+
InChIKeyDVYVKVDKMXQCAZ-HWKANZROSA-N
XLogP1.73
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.01
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-nitrobut-3-en-2-one
CID 20617573
(3Z,5E)-4-methyl-5-nitrohepta-1,3,5-triene
CID 143929994
(1Z,3E)-1-chloro-2-nitrohexa-1,3,5-trien-3-amine
CID 152810151
(E)-4-bromo-2-methyl-1-nitrobut-2-ene
CID 88778707
(2E)-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dien-1-ol
CID 143808587
2-nitroacetyl fluoride
CID 22614011
bis(2-nitroacetate);palladium(2+)
CID 175981842
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
3-bromo-3-nitroprop-1-ene
CID 123397515
CID 20695325
CID 20695325
2-methyl-3-(nitromethyl)but-3-en-2-ol
CID 57356142
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046

Frequently Asked Questions

What is the IUPAC name of (3E)-4-bromo-5-nitropenta-1,3-diene?
The IUPAC name of (3E)-4-bromo-5-nitropenta-1,3-diene (CID 118219089) is (3E)-4-bromo-5-nitropenta-1,3-diene.
What is the SMILES notation for (3E)-4-bromo-5-nitropenta-1,3-diene?
The canonical SMILES for (3E)-4-bromo-5-nitropenta-1,3-diene is C=C/C=C(/Br)C[N+](=O)[O-].
What is the InChIKey of (3E)-4-bromo-5-nitropenta-1,3-diene?
The InChIKey is DVYVKVDKMXQCAZ-HWKANZROSA-N. The full InChI is InChI=1S/C5H6BrNO2/c1-2-3-5(6)4-7(8)9/h2-3H,1,4H2/b5-3+.
What are the key properties of (3E)-4-bromo-5-nitropenta-1,3-diene?
(3E)-4-bromo-5-nitropenta-1,3-diene has a molecular weight of 192.01 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-bromo-5-nitropenta-1,3-diene is sourced from PubChem (CID 118219089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).