3-(2-methoxy-4-nitrophenyl)prop-2-enal

C10H9NO4 — CID 169459664

IUPAC3-(2-methoxy-4-nitrophenyl)prop-2-enal
SMILESCOc1cc([N+](=O)[O-])ccc1C=CC=O
InChIInChI=1S/C10H9NO4/c1-15-10-7-9(11(13)14)5-4-8(10)3-2-6-12/h2-7H,1H3
InChIKeyFGUXIRNLZOSZOP-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.82
Rot. Bonds4

About 3-(2-methoxy-4-nitrophenyl)prop-2-enal

3-(2-methoxy-4-nitrophenyl)prop-2-enal (PubChem CID 169459664) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(2-methoxy-4-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(2-methoxy-4-nitrophenyl)prop-2-enal
PubChem CID169459664
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-(2-methoxy-4-nitrophenyl)prop-2-enal
SMILESCOc1cc([N+](=O)[O-])ccc1C=CC=O
InChIInChI=1S/C10H9NO4/c1-15-10-7-9(11(13)14)5-4-8(10)3-2-6-12/h2-7H,1H3
InChIKeyFGUXIRNLZOSZOP-UHFFFAOYSA-N
XLogP1.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-methoxy-4-nitrophenyl)prop-2-enal 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

(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
2-methoxy-4-nitrobenzaldehyde
CID 2759599
1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
CID 170498122
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
(E)-3-[3,4-dimethoxy-2-[5-nitro-2-[(E)-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 141043146
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
2-methoxy-4-nitrobenzenethiol
CID 22148741
ethane;2-methoxy-4-nitrophenol
CID 91188946
(2-formyl-5-nitrophenyl) hypobromite
CID 174599532
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3,5-trinitrobenzene
CID 154881687
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-nitrophenyl)prop-2-enal?
The IUPAC name of 3-(2-methoxy-4-nitrophenyl)prop-2-enal (CID 169459664) is 3-(2-methoxy-4-nitrophenyl)prop-2-enal.
What is the SMILES notation for 3-(2-methoxy-4-nitrophenyl)prop-2-enal?
The canonical SMILES for 3-(2-methoxy-4-nitrophenyl)prop-2-enal is COc1cc([N+](=O)[O-])ccc1C=CC=O.
What is the InChIKey of 3-(2-methoxy-4-nitrophenyl)prop-2-enal?
The InChIKey is FGUXIRNLZOSZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10-7-9(11(13)14)5-4-8(10)3-2-6-12/h2-7H,1H3.
What are the key properties of 3-(2-methoxy-4-nitrophenyl)prop-2-enal?
3-(2-methoxy-4-nitrophenyl)prop-2-enal has a molecular weight of 207.19 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-nitrophenyl)prop-2-enal is sourced from PubChem (CID 169459664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).