methyl 5-nitro-1-oxoisochromene-3-carboxylate

C11H7NO6 — CID 139128739

IUPACmethyl 5-nitro-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2c(=O)o1
InChIInChI=1S/C11H7NO6/c1-17-11(14)9-5-7-6(10(13)18-9)3-2-4-8(7)12(15)16/h2-5H,1H3
InChIKeyXAPNGUKMLVICGV-UHFFFAOYSA-N
MW249.18 g/mol
LogP1.49
Rot. Bonds2

About methyl 5-nitro-1-oxoisochromene-3-carboxylate

methyl 5-nitro-1-oxoisochromene-3-carboxylate (PubChem CID 139128739) has the molecular formula C11H7NO6 and a molecular weight of 249.18 g/mol. Its IUPAC name is methyl 5-nitro-1-oxoisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-1-oxoisochromene-3-carboxylate
PubChem CID139128739
Molecular FormulaC11H7NO6
Molecular Weight249.18 g/mol
Exact Mass249.03
IUPAC Namemethyl 5-nitro-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2c(=O)o1
InChIInChI=1S/C11H7NO6/c1-17-11(14)9-5-7-6(10(13)18-9)3-2-4-8(7)12(15)16/h2-5H,1H3
InChIKeyXAPNGUKMLVICGV-UHFFFAOYSA-N
XLogP1.49
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-1-oxoisochromene-3-carboxylate?
The IUPAC name of methyl 5-nitro-1-oxoisochromene-3-carboxylate (CID 139128739) is methyl 5-nitro-1-oxoisochromene-3-carboxylate.
What is the SMILES notation for methyl 5-nitro-1-oxoisochromene-3-carboxylate?
The canonical SMILES for methyl 5-nitro-1-oxoisochromene-3-carboxylate is COC(=O)c1cc2c([N+](=O)[O-])cccc2c(=O)o1.
What is the InChIKey of methyl 5-nitro-1-oxoisochromene-3-carboxylate?
The InChIKey is XAPNGUKMLVICGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO6/c1-17-11(14)9-5-7-6(10(13)18-9)3-2-4-8(7)12(15)16/h2-5H,1H3.
What are the key properties of methyl 5-nitro-1-oxoisochromene-3-carboxylate?
methyl 5-nitro-1-oxoisochromene-3-carboxylate has a molecular weight of 249.18 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-1-oxoisochromene-3-carboxylate is sourced from PubChem (CID 139128739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).