2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde

C9H8BrNO4 — CID 172609381

IUPAC2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
SMILESCOc1cc(CC=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H8BrNO4/c1-15-9-4-6(2-3-12)8(11(13)14)5-7(9)10/h3-5H,2H2,1H3
InChIKeyIVEGUMQSMRPCKR-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.11
Rot. Bonds4

About 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde

2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde (PubChem CID 172609381) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
PubChem CID172609381
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
SMILESCOc1cc(CC=O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H8BrNO4/c1-15-9-4-6(2-3-12)8(11(13)14)5-7(9)10/h3-5H,2H2,1H3
InChIKeyIVEGUMQSMRPCKR-UHFFFAOYSA-N
XLogP2.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(4-bromo-2-chloro-5-methoxyphenyl)acetaldehyde
CID 83902189
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
CID 172609405
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
1-bromo-2,5-dimethoxy-4-[(5-methyl-2-nitrophenoxy)methyl]benzene
CID 36632094
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
CID 175450358
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane
CID 147793649
N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 170334501

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde?
The IUPAC name of 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde (CID 172609381) is 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde.
What is the SMILES notation for 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde?
The canonical SMILES for 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde is COc1cc(CC=O)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde?
The InChIKey is IVEGUMQSMRPCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-15-9-4-6(2-3-12)8(11(13)14)5-7(9)10/h3-5H,2H2,1H3.
What are the key properties of 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde?
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde has a molecular weight of 274.07 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde is sourced from PubChem (CID 172609381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).