2-(4-methoxyphenyl)-3-nitrobenzaldehyde

C14H11NO4 — CID 174417742

IUPAC2-(4-methoxyphenyl)-3-nitrobenzaldehyde
SMILESCOc1ccc(-c2c(C=O)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO4/c1-19-12-7-5-10(6-8-12)14-11(9-16)3-2-4-13(14)15(17)18/h2-9H,1H3
InChIKeyWZCHLPIHVXUEEK-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.08
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-nitrobenzaldehyde

2-(4-methoxyphenyl)-3-nitrobenzaldehyde (PubChem CID 174417742) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-nitrobenzaldehyde
PubChem CID174417742
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name2-(4-methoxyphenyl)-3-nitrobenzaldehyde
SMILESCOc1ccc(-c2c(C=O)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO4/c1-19-12-7-5-10(6-8-12)14-11(9-16)3-2-4-13(14)15(17)18/h2-9H,1H3
InChIKeyWZCHLPIHVXUEEK-UHFFFAOYSA-N
XLogP3.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.08
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'}

Analyze 2-(4-methoxyphenyl)-3-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-2-(4-methoxyphenyl)benzaldehyde
CID 135055449
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(4-methoxyphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202824
3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde
CID 10977736
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
ethane;2-nitrobenzaldehyde
CID 91029364
2-formyl-6-nitrophenolate
CID 4158950
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164
3-(4-methoxyphenyl)phthalaldehyde
CID 174870899
2-(4-methoxyphenyl)-5-(2-nitrophenyl)-1,3-oxazole-4-carbaldehyde
CID 175523717
sodium 2-nitrobenzaldehyde
CID 23669302
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
5-methoxy-3-nitro-2-sulfanylbenzaldehyde
CID 139830624

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-nitrobenzaldehyde?
The IUPAC name of 2-(4-methoxyphenyl)-3-nitrobenzaldehyde (CID 174417742) is 2-(4-methoxyphenyl)-3-nitrobenzaldehyde.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-nitrobenzaldehyde?
The canonical SMILES for 2-(4-methoxyphenyl)-3-nitrobenzaldehyde is COc1ccc(-c2c(C=O)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-nitrobenzaldehyde?
The InChIKey is WZCHLPIHVXUEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-19-12-7-5-10(6-8-12)14-11(9-16)3-2-4-13(14)15(17)18/h2-9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-nitrobenzaldehyde?
2-(4-methoxyphenyl)-3-nitrobenzaldehyde has a molecular weight of 257.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-nitrobenzaldehyde is sourced from PubChem (CID 174417742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).