ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate

C13H11NO5 — CID 54101415

IUPACethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H11NO5/c1-2-18-13(15)6-4-11-8-9-7-10(14(16)17)3-5-12(9)19-11/h3-8H,2H2,1H3
InChIKeyNATJLBJRZMOGCC-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.92
Rot. Bonds4

About ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate

ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate (PubChem CID 54101415) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
PubChem CID54101415
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Nameethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H11NO5/c1-2-18-13(15)6-4-11-8-9-7-10(14(16)17)3-5-12(9)19-11/h3-8H,2H2,1H3
InChIKeyNATJLBJRZMOGCC-UHFFFAOYSA-N
XLogP2.92
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.92
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'}

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Related Compounds

3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid
CID 53396381
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (E)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 6270175
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908
5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid
CID 169480947
ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
CID 114193746
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate (CID 54101415) is ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate is CCOC(=O)C=Cc1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate?
The InChIKey is NATJLBJRZMOGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-2-18-13(15)6-4-11-8-9-7-10(14(16)17)3-5-12(9)19-11/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate?
ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate has a molecular weight of 261.23 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 54101415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).