2-(2-bromoethoxy)-5-nitrobenzaldehyde

C9H8BrNO4 — CID 14050433

IUPAC2-(2-bromoethoxy)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCCBr
InChIInChI=1S/C9H8BrNO4/c10-3-4-15-9-2-1-8(11(13)14)5-7(9)6-12/h1-2,5-6H,3-4H2
InChIKeyKXMSBUIIHMINLM-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.18
Rot. Bonds5

About 2-(2-bromoethoxy)-5-nitrobenzaldehyde

2-(2-bromoethoxy)-5-nitrobenzaldehyde (PubChem CID 14050433) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(2-bromoethoxy)-5-nitrobenzaldehyde
PubChem CID14050433
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name2-(2-bromoethoxy)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCCBr
InChIInChI=1S/C9H8BrNO4/c10-3-4-15-9-2-1-8(11(13)14)5-7(9)6-12/h1-2,5-6H,3-4H2
InChIKeyKXMSBUIIHMINLM-UHFFFAOYSA-N
XLogP2.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-decoxy-5-nitrobenzaldehyde
CID 25058968
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
2-(2-bromoethoxy)-1-[[2-(2-bromoethoxy)-4-nitrophenyl]methoxymethyl]-4-nitrobenzene
CID 150088764
5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 29004907
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)-5-nitrobenzaldehyde?
The IUPAC name of 2-(2-bromoethoxy)-5-nitrobenzaldehyde (CID 14050433) is 2-(2-bromoethoxy)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(2-bromoethoxy)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(2-bromoethoxy)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1OCCBr.
What is the InChIKey of 2-(2-bromoethoxy)-5-nitrobenzaldehyde?
The InChIKey is KXMSBUIIHMINLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c10-3-4-15-9-2-1-8(11(13)14)5-7(9)6-12/h1-2,5-6H,3-4H2.
What are the key properties of 2-(2-bromoethoxy)-5-nitrobenzaldehyde?
2-(2-bromoethoxy)-5-nitrobenzaldehyde has a molecular weight of 274.07 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)-5-nitrobenzaldehyde is sourced from PubChem (CID 14050433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).