2-methoxy-4-nitrobenzaldehyde

C8H7NO4 — CID 2759599

IUPAC2-methoxy-4-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])ccc1C=O
InChIInChI=1S/C8H7NO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-5H,1H3
InChIKeyLEBUUZXTHMCZQZ-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.42
Rot. Bonds3

About 2-methoxy-4-nitrobenzaldehyde

2-methoxy-4-nitrobenzaldehyde (PubChem CID 2759599) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-methoxy-4-nitrobenzaldehyde.

Molecular Properties

Compound Name2-methoxy-4-nitrobenzaldehyde
PubChem CID2759599
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name2-methoxy-4-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])ccc1C=O
InChIInChI=1S/C8H7NO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-5H,1H3
InChIKeyLEBUUZXTHMCZQZ-UHFFFAOYSA-N
XLogP1.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.42
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-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
(2-formyl-5-nitrophenyl) hypobromite
CID 174599532
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
CID 170498122
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
2-methoxy-4-nitrobenzenethiol
CID 22148741
4-bromo-2-(2-methyl-5-nitrophenoxy)benzaldehyde
CID 61030930
ethane;2-methoxy-4-nitrophenol
CID 91188946
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617567
4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde
CID 22135516

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitrobenzaldehyde?
The IUPAC name of 2-methoxy-4-nitrobenzaldehyde (CID 2759599) is 2-methoxy-4-nitrobenzaldehyde.
What is the SMILES notation for 2-methoxy-4-nitrobenzaldehyde?
The canonical SMILES for 2-methoxy-4-nitrobenzaldehyde is COc1cc([N+](=O)[O-])ccc1C=O.
What is the InChIKey of 2-methoxy-4-nitrobenzaldehyde?
The InChIKey is LEBUUZXTHMCZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-5H,1H3.
What are the key properties of 2-methoxy-4-nitrobenzaldehyde?
2-methoxy-4-nitrobenzaldehyde has a molecular weight of 181.15 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitrobenzaldehyde is sourced from PubChem (CID 2759599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).