methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate

C11H9NO5 — CID 169479494

IUPACmethyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO5/c1-17-11(14)5-3-8-2-4-9(7-13)10(6-8)12(15)16/h2-7H,1H3
InChIKeyOFZFKKHILSBNJR-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.59
Rot. Bonds4

About methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate

methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate (PubChem CID 169479494) has the molecular formula C11H9NO5 and a molecular weight of 235.20 g/mol. Its IUPAC name is methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
PubChem CID169479494
Molecular FormulaC11H9NO5
Molecular Weight235.20 g/mol
Exact Mass235.05
IUPAC Namemethyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO5/c1-17-11(14)5-3-8-2-4-9(7-13)10(6-8)12(15)16/h2-7H,1H3
InChIKeyOFZFKKHILSBNJR-UHFFFAOYSA-N
XLogP1.59
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.59
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 methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate 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

methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
CID 169479660
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
methyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 15330582
methyl 3-[4-(3-methylpentan-2-ylamino)-3-nitrophenyl]prop-2-enoate
CID 76869863
2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
CID 144870722
N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
CID 163463854
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
CID 7053476

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate (CID 169479494) is methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate is COC(=O)C=Cc1ccc(C=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate?
The InChIKey is OFZFKKHILSBNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-17-11(14)5-3-8-2-4-9(7-13)10(6-8)12(15)16/h2-7H,1H3.
What are the key properties of methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate?
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate has a molecular weight of 235.20 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 169479494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).