nitro 1-benzofuran-3-carboxylate

C9H5NO5 — CID 143956975

IUPACnitro 1-benzofuran-3-carboxylate
SMILESO=C(O[N+](=O)[O-])c1coc2ccccc12
InChIInChI=1S/C9H5NO5/c11-9(15-10(12)13)7-5-14-8-4-2-1-3-6(7)8/h1-5H
InChIKeyUGRYCTVMIUOKKQ-UHFFFAOYSA-N
MW207.14 g/mol
LogP1.78
Rot. Bonds2

About nitro 1-benzofuran-3-carboxylate

nitro 1-benzofuran-3-carboxylate (PubChem CID 143956975) has the molecular formula C9H5NO5 and a molecular weight of 207.14 g/mol. Its IUPAC name is nitro 1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namenitro 1-benzofuran-3-carboxylate
PubChem CID143956975
Molecular FormulaC9H5NO5
Molecular Weight207.14 g/mol
Exact Mass207.02
IUPAC Namenitro 1-benzofuran-3-carboxylate
SMILESO=C(O[N+](=O)[O-])c1coc2ccccc12
InChIInChI=1S/C9H5NO5/c11-9(15-10(12)13)7-5-14-8-4-2-1-3-6(7)8/h1-5H
InChIKeyUGRYCTVMIUOKKQ-UHFFFAOYSA-N
XLogP1.78
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 51.78
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 nitro 1-benzofuran-3-carboxylate?
The IUPAC name of nitro 1-benzofuran-3-carboxylate (CID 143956975) is nitro 1-benzofuran-3-carboxylate.
What is the SMILES notation for nitro 1-benzofuran-3-carboxylate?
The canonical SMILES for nitro 1-benzofuran-3-carboxylate is O=C(O[N+](=O)[O-])c1coc2ccccc12.
What is the InChIKey of nitro 1-benzofuran-3-carboxylate?
The InChIKey is UGRYCTVMIUOKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO5/c11-9(15-10(12)13)7-5-14-8-4-2-1-3-6(7)8/h1-5H.
What are the key properties of nitro 1-benzofuran-3-carboxylate?
nitro 1-benzofuran-3-carboxylate has a molecular weight of 207.14 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 1-benzofuran-3-carboxylate is sourced from PubChem (CID 143956975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).