methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate

C16H11NO5 — CID 14229731

IUPACmethyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C16H11NO5/c1-21-16(18)13-9-12(17(19)20)7-11-8-14(22-15(11)13)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyFFFJLJCKMSCTHY-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.79
Rot. Bonds3

About methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate

methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate (PubChem CID 14229731) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate
PubChem CID14229731
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Namemethyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc2cc(-c3ccccc3)oc12
InChIInChI=1S/C16H11NO5/c1-21-16(18)13-9-12(17(19)20)7-11-8-14(22-15(11)13)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyFFFJLJCKMSCTHY-UHFFFAOYSA-N
XLogP3.79
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.79
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 methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate (CID 14229731) is methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate is COC(=O)c1cc([N+](=O)[O-])cc2cc(-c3ccccc3)oc12.
What is the InChIKey of methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate?
The InChIKey is FFFJLJCKMSCTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-21-16(18)13-9-12(17(19)20)7-11-8-14(22-15(11)13)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate?
methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-phenyl-1-benzofuran-7-carboxylate is sourced from PubChem (CID 14229731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).