[2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C15H11NO6 — CID 794519

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO6/c17-14(11-3-1-4-12(9-11)16(19)20)10-22-15(18)7-6-13-5-2-8-21-13/h1-9H,10H2/b7-6+
InChIKeyWHXVZPQFWIDOMI-VOTSOKGWSA-N
MW301.25 g/mol
LogP2.63
Rot. Bonds6

About [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 794519) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID794519
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO6/c17-14(11-3-1-4-12(9-11)16(19)20)10-22-15(18)7-6-13-5-2-8-21-13/h1-9H,10H2/b7-6+
InChIKeyWHXVZPQFWIDOMI-VOTSOKGWSA-N
XLogP2.63
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)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

5-(3-Nitrophenyl)furfural
CID 612417
5-(3-Nitrophenyl)-2-furoic acid
CID 776815
1-(2-Furyl)-3-(3-nitrophenyl)-2-propen-1-one
CID 5760302
5-(4-Nitrophenyl)-2-furaldehyde
CID 81567
2-(2-Nitrophenoxy)-1-phenyl-1-ethanone
CID 3401039
5-(2-Nitrophenyl)-2-furaldehyde
CID 673649
1-(Furan-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 5731382
4H-1-Benzopyran-2-carboxylic acid, 6-nitro-4-oxo-, ethyl ester
CID 121631
Ethyl (2Z)-2-[(Z)-benzoyl]-3-[5-(3-nitrophenyl)furan-2-YL]prop-2-enoate
CID 5760102
3-(2-Furyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 5712594
5-Nitro-1-benzofuran
CID 595897
2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester
CID 1382954

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 794519) is [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)OCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is WHXVZPQFWIDOMI-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H11NO6/c17-14(11-3-1-4-12(9-11)16(19)20)10-22-15(18)7-6-13-5-2-8-21-13/h1-9H,10H2/b7-6+.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 301.25 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 794519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).