3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal

C11H11NO5 — CID 54315550

IUPAC3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
SMILESCOc1cc(C=CC=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H11NO5/c1-16-10-6-8(4-3-5-13)9(12(14)15)7-11(10)17-2/h3-7H,1-2H3
InChIKeySNXBJMYLHJBIRV-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.82
Rot. Bonds5

About 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal

3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal (PubChem CID 54315550) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
PubChem CID54315550
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
SMILESCOc1cc(C=CC=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H11NO5/c1-16-10-6-8(4-3-5-13)9(12(14)15)7-11(10)17-2/h3-7H,1-2H3
InChIKeySNXBJMYLHJBIRV-UHFFFAOYSA-N
XLogP1.82
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4,5-dimethoxy-2-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

1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
1-ethenyl-2,5-dimethoxy-4-nitrobenzene
CID 54152856
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
CID 169459631
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
CID 121223924
9-[(4,5-dimethoxy-2-nitrophenyl)methylidene]fluorene
CID 101464411
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9448484
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 30884440

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal?
The IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal (CID 54315550) is 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal is COc1cc(C=CC=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal?
The InChIKey is SNXBJMYLHJBIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-16-10-6-8(4-3-5-13)9(12(14)15)7-11(10)17-2/h3-7H,1-2H3.
What are the key properties of 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal?
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal has a molecular weight of 237.21 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal is sourced from PubChem (CID 54315550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).