ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate

C14H12N2O5 — CID 122707400

IUPACethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccccc1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H12N2O5/c1-2-20-14(17)11-5-3-4-6-12(11)15-9-10-7-8-13(21-10)16(18)19/h3-9H,2H2,1H3/b15-9+
InChIKeyPHVUREYGXOZDBQ-OQLLNIDSSA-N
MW288.26 g/mol
LogP3.12
Rot. Bonds5

About ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate

ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate (PubChem CID 122707400) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
PubChem CID122707400
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Nameethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccccc1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H12N2O5/c1-2-20-14(17)11-5-3-4-6-12(11)15-9-10-7-8-13(21-10)16(18)19/h3-9H,2H2,1H3/b15-9+
InChIKeyPHVUREYGXOZDBQ-OQLLNIDSSA-N
XLogP3.12
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate 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

2-[(5-nitrofuran-2-yl)methylideneamino]benzonitrile
CID 71626899
ethyl 2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxylate
CID 5378386
N-(4-ethylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 23825355
ethyl N-butyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamate
CID 134102406
ethyl N-[(1S)-3-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126007169
2-methoxy-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 3612541
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-[[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]carbamoyl]amino]acetate
CID 134090291
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 135657427
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2-[[(Z)-3-phenylprop-2-enylidene]amino]benzoate
CID 122707288
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate (CID 122707400) is ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate is CCOC(=O)c1ccccc1/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate?
The InChIKey is PHVUREYGXOZDBQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-2-20-14(17)11-5-3-4-6-12(11)15-9-10-7-8-13(21-10)16(18)19/h3-9H,2H2,1H3/b15-9+.
What are the key properties of ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate?
ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate has a molecular weight of 288.26 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitrofuran-2-yl)methylideneamino]benzoate is sourced from PubChem (CID 122707400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).