2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde

C9H8BrNO4 — CID 172609405

IUPAC2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
SMILESCOc1ccc([N+](=O)[O-])c(CC=O)c1Br
InChIInChI=1S/C9H8BrNO4/c1-15-8-3-2-7(11(13)14)6(4-5-12)9(8)10/h2-3,5H,4H2,1H3
InChIKeyAHAWXVUUVQDYTD-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.11
Rot. Bonds4

About 2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde

2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde (PubChem CID 172609405) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
PubChem CID172609405
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
SMILESCOc1ccc([N+](=O)[O-])c(CC=O)c1Br
InChIInChI=1S/C9H8BrNO4/c1-15-8-3-2-7(11(13)14)6(4-5-12)9(8)10/h2-3,5H,4H2,1H3
InChIKeyAHAWXVUUVQDYTD-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

3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
CID 172609381
2-bromo-6-methoxy-3-nitrobenzenethiol
CID 171008206
3-(2-bromo-3,6-dimethoxyphenyl)propanal
CID 117435067
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene
CID 102204451
2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
CID 171007882
1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol
CID 168640279
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
2-fluoro-1-methoxy-3-(2-methylprop-2-enyl)-4-nitrobenzene
CID 58071374
4-methoxy-3-nitrobenzaldehyde
CID 700608

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde?
The IUPAC name of 2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde (CID 172609405) is 2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde.
What is the SMILES notation for 2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde?
The canonical SMILES for 2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde is COc1ccc([N+](=O)[O-])c(CC=O)c1Br.
What is the InChIKey of 2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde?
The InChIKey is AHAWXVUUVQDYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-15-8-3-2-7(11(13)14)6(4-5-12)9(8)10/h2-3,5H,4H2,1H3.
What are the key properties of 2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde?
2-(2-bromo-3-methoxy-6-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-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde is sourced from PubChem (CID 172609405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).