methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate

C14H11NO5 — CID 20519566

IUPACmethyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C14H11NO5/c1-19-14(16)12(10-5-3-2-4-6-10)9-11-7-8-13(20-11)15(17)18/h2-9H,1H3/b12-9+
InChIKeyFMGNLLGSSCJJPJ-FMIVXFBMSA-N
MW273.24 g/mol
LogP2.90
Rot. Bonds4

About methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate

methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate (PubChem CID 20519566) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
PubChem CID20519566
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Namemethyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIInChI=1S/C14H11NO5/c1-19-14(16)12(10-5-3-2-4-6-10)9-11-7-8-13(20-11)15(17)18/h2-9H,1H3/b12-9+
InChIKeyFMGNLLGSSCJJPJ-FMIVXFBMSA-N
XLogP2.90
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-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

(E)-3-[5-[(E)-3-methoxy-3-oxo-2-phenylprop-1-enyl]furan-2-yl]-2-phenylprop-2-enoic acid
CID 5386472
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]benzamide
CID 6146777
(Z)-2-methyl-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 6934520
N-[(E)-3-anilino-1-(5-nitrofuran-2-yl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
CID 5498000
methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
CID 102379772
2-(2-carbamoylhydrazinyl)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
CID 20981860
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 30491254
methyl (E)-3-fluoro-2-phenylprop-2-enoate
CID 10607451
(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6526896
4-[(E)-1-(5-nitrofuran-2-yl)prop-1-en-2-yl]pyridine
CID 121015224
(E)-3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enoic acid
CID 22299403

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate?
The IUPAC name of methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate (CID 20519566) is methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate is COC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)c1ccccc1.
What is the InChIKey of methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate?
The InChIKey is FMGNLLGSSCJJPJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H11NO5/c1-19-14(16)12(10-5-3-2-4-6-10)9-11-7-8-13(20-11)15(17)18/h2-9H,1H3/b12-9+.
What are the key properties of methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate?
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate has a molecular weight of 273.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate is sourced from PubChem (CID 20519566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).