3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde

C11H10BrNO3 — CID 170498120

IUPAC3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
SMILESO=Cc1cc(C=CCCBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrNO3/c12-4-2-1-3-9-5-10(8-14)7-11(6-9)13(15)16/h1,3,5-8H,2,4H2
InChIKeyMZKGNHBQCVPMRN-UHFFFAOYSA-N
MW284.11 g/mol
LogP3.21
Rot. Bonds5

About 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde

3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde (PubChem CID 170498120) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
PubChem CID170498120
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
SMILESO=Cc1cc(C=CCCBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrNO3/c12-4-2-1-3-9-5-10(8-14)7-11(6-9)13(15)16/h1,3,5-8H,2,4H2
InChIKeyMZKGNHBQCVPMRN-UHFFFAOYSA-N
XLogP3.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489364
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
4-(4-bromobut-1-enyl)-2-fluoro-6-nitrophenol
CID 170498109
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
3-hydroxy-5-nitrobenzaldehyde
CID 10580244
3-iodo-5-nitrobenzaldehyde
CID 71742603
5-(4-bromobut-1-enyl)-2-nitrophenol
CID 170497905
(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol
CID 91679783
5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
3-bromo-5-nitrobenzaldehyde;methoxymethane
CID 176928747
4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487835
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde?
The IUPAC name of 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde (CID 170498120) is 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde.
What is the SMILES notation for 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde?
The canonical SMILES for 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde is O=Cc1cc(C=CCCBr)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde?
The InChIKey is MZKGNHBQCVPMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-4-2-1-3-9-5-10(8-14)7-11(6-9)13(15)16/h1,3,5-8H,2,4H2.
What are the key properties of 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde?
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde has a molecular weight of 284.11 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde is sourced from PubChem (CID 170498120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).