ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate

C15H13NO5 — CID 897550

IUPACethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C=C[N+](=O)[O-])o2)c1
InChIInChI=1S/C15H13NO5/c1-2-20-15(17)12-5-3-4-11(10-12)14-7-6-13(21-14)8-9-16(18)19/h3-10H,2H2,1H3
InChIKeyIIYRYWPBOJWTEV-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.37
Rot. Bonds5

About ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate

ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate (PubChem CID 897550) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
PubChem CID897550
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Nameethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C=C[N+](=O)[O-])o2)c1
InChIInChI=1S/C15H13NO5/c1-2-20-15(17)12-5-3-4-11(10-12)14-7-6-13(21-14)8-9-16(18)19/h3-10H,2H2,1H3
InChIKeyIIYRYWPBOJWTEV-UHFFFAOYSA-N
XLogP3.37
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94846269
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126069321
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
ethyl 3-(2-nitroethenyl)-1H-indole-6-carboxylate
CID 67443464
ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126374428
ethyl 3-[5-[(Z)-[(2-methoxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126184157
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
methyl 2-chloro-4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126015136
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate (CID 897550) is ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(C=C[N+](=O)[O-])o2)c1.
What is the InChIKey of ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate?
The InChIKey is IIYRYWPBOJWTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-2-20-15(17)12-5-3-4-11(10-12)14-7-6-13(21-14)8-9-16(18)19/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate?
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate has a molecular weight of 287.27 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate is sourced from PubChem (CID 897550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).