ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate

C13H13NO5 — CID 70196822

IUPACethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c2oc(CC)cc2c1
InChIInChI=1S/C13H13NO5/c1-3-10-6-8-5-9(13(15)18-4-2)7-11(14(16)17)12(8)19-10/h5-7H,3-4H2,1-2H3
InChIKeyZZWKVOYWIYRSAX-UHFFFAOYSA-N
MW263.25 g/mol
LogP3.08
Rot. Bonds4

About ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate

ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate (PubChem CID 70196822) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate
PubChem CID70196822
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Nameethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c2oc(CC)cc2c1
InChIInChI=1S/C13H13NO5/c1-3-10-6-8-5-9(13(15)18-4-2)7-11(14(16)17)12(8)19-10/h5-7H,3-4H2,1-2H3
InChIKeyZZWKVOYWIYRSAX-UHFFFAOYSA-N
XLogP3.08
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate?
The IUPAC name of ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate (CID 70196822) is ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate?
The canonical SMILES for ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])c2oc(CC)cc2c1.
What is the InChIKey of ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate?
The InChIKey is ZZWKVOYWIYRSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-3-10-6-8-5-9(13(15)18-4-2)7-11(14(16)17)12(8)19-10/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate?
ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-7-nitro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 70196822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).