ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate

C17H13NO5 — CID 12515814

IUPACethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13NO5/c1-2-22-17(19)15-13-10-12(18(20)21)8-9-14(13)23-16(15)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyKGHYIAIVIIMAIP-UHFFFAOYSA-N
MW311.29 g/mol
LogP4.18
Rot. Bonds4

About ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 12515814) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID12515814
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Nameethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H13NO5/c1-2-22-17(19)15-13-10-12(18(20)21)8-9-14(13)23-16(15)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyKGHYIAIVIIMAIP-UHFFFAOYSA-N
XLogP4.18
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 54.18
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 5-nitro-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate (CID 12515814) is ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is KGHYIAIVIIMAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-2-22-17(19)15-13-10-12(18(20)21)8-9-14(13)23-16(15)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 311.29 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 12515814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).