methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate

C15H9NO6 — CID 87412945

IUPACmethyl 7-formyl-2-nitrodibenzofuran-3-carboxylate
SMILESCOC(=O)c1cc2oc3cc(C=O)ccc3c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H9NO6/c1-21-15(18)11-6-14-10(5-12(11)16(19)20)9-3-2-8(7-17)4-13(9)22-14/h2-7H,1H3
InChIKeySLFMCRRBEUZVFF-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.09
Rot. Bonds3

About methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate

methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate (PubChem CID 87412945) has the molecular formula C15H9NO6 and a molecular weight of 299.24 g/mol. Its IUPAC name is methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-formyl-2-nitrodibenzofuran-3-carboxylate
PubChem CID87412945
Molecular FormulaC15H9NO6
Molecular Weight299.24 g/mol
Exact Mass299.04
IUPAC Namemethyl 7-formyl-2-nitrodibenzofuran-3-carboxylate
SMILESCOC(=O)c1cc2oc3cc(C=O)ccc3c2cc1[N+](=O)[O-]
InChIInChI=1S/C15H9NO6/c1-21-15(18)11-6-14-10(5-12(11)16(19)20)9-3-2-8(7-17)4-13(9)22-14/h2-7H,1H3
InChIKeySLFMCRRBEUZVFF-UHFFFAOYSA-N
XLogP3.09
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 7-formyl-2-nitrodibenzofuran-3-carboxylate?
The IUPAC name of methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate (CID 87412945) is methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate.
What is the SMILES notation for methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate?
The canonical SMILES for methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate is COC(=O)c1cc2oc3cc(C=O)ccc3c2cc1[N+](=O)[O-].
What is the InChIKey of methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate?
The InChIKey is SLFMCRRBEUZVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO6/c1-21-15(18)11-6-14-10(5-12(11)16(19)20)9-3-2-8(7-17)4-13(9)22-14/h2-7H,1H3.
What are the key properties of methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate?
methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate has a molecular weight of 299.24 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-formyl-2-nitrodibenzofuran-3-carboxylate is sourced from PubChem (CID 87412945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).