2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde

C11H8BrNO3 — CID 170466779

IUPAC2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1C#CCCBr
InChIInChI=1S/C11H8BrNO3/c12-6-2-1-3-9-4-5-11(13(15)16)7-10(9)8-14/h4-5,7-8H,2,6H2
InChIKeyXUYYCRRJWOKAPI-UHFFFAOYSA-N
MW282.09 g/mol
LogP2.54
Rot. Bonds3

About 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde

2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde (PubChem CID 170466779) has the molecular formula C11H8BrNO3 and a molecular weight of 282.09 g/mol. Its IUPAC name is 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
PubChem CID170466779
Molecular FormulaC11H8BrNO3
Molecular Weight282.09 g/mol
Exact Mass280.97
IUPAC Name2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1C#CCCBr
InChIInChI=1S/C11H8BrNO3/c12-6-2-1-3-9-4-5-11(13(15)16)7-10(9)8-14/h4-5,7-8H,2,6H2
InChIKeyXUYYCRRJWOKAPI-UHFFFAOYSA-N
XLogP2.54
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 52.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
CID 170466979
N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine
CID 56641734
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
1-(4-bromobut-1-ynyl)-3-fluoro-5-nitrobenzene
CID 170466504
1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone
CID 170466996
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
2-decoxy-5-nitrobenzaldehyde
CID 25058968
(2-formyl-5-nitrophenyl) hypobromite
CID 174599532
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde (CID 170466779) is 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1C#CCCBr.
What is the InChIKey of 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde?
The InChIKey is XUYYCRRJWOKAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO3/c12-6-2-1-3-9-4-5-11(13(15)16)7-10(9)8-14/h4-5,7-8H,2,6H2.
What are the key properties of 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde?
2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde has a molecular weight of 282.09 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-ynyl)-5-nitrobenzaldehyde is sourced from PubChem (CID 170466779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).