bis[(5-nitrofuran-2-yl)methyl] carbonate

C11H8N2O9 — CID 175203098

IUPACbis[(5-nitrofuran-2-yl)methyl] carbonate
SMILESO=C(OCc1ccc([N+](=O)[O-])o1)OCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H8N2O9/c14-11(19-5-7-1-3-9(21-7)12(15)16)20-6-8-2-4-10(22-8)13(17)18/h1-4H,5-6H2
InChIKeyZZVCTOLZUYIZQO-UHFFFAOYSA-N
MW312.19 g/mol
LogP2.54
Rot. Bonds6

About bis[(5-nitrofuran-2-yl)methyl] carbonate

bis[(5-nitrofuran-2-yl)methyl] carbonate (PubChem CID 175203098) has the molecular formula C11H8N2O9 and a molecular weight of 312.19 g/mol. Its IUPAC name is bis[(5-nitrofuran-2-yl)methyl] carbonate.

Molecular Properties

Compound Namebis[(5-nitrofuran-2-yl)methyl] carbonate
PubChem CID175203098
Molecular FormulaC11H8N2O9
Molecular Weight312.19 g/mol
Exact Mass312.02
IUPAC Namebis[(5-nitrofuran-2-yl)methyl] carbonate
SMILESO=C(OCc1ccc([N+](=O)[O-])o1)OCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C11H8N2O9/c14-11(19-5-7-1-3-9(21-7)12(15)16)20-6-8-2-4-10(22-8)13(17)18/h1-4H,5-6H2
InChIKeyZZVCTOLZUYIZQO-UHFFFAOYSA-N
XLogP2.54
TPSA148.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
(5-nitrofuran-2-yl)methanamine
CID 13211642
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614
3-[(5-nitrofuran-2-yl)methoxy]pyridine-2-carboxylic acid
CID 61380335
[4-[(5-nitrofuran-2-yl)methoxy]cyclohexyl]methanol
CID 106825517
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-nitrofuran-2-carboxylate
CID 55730432
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
4-[(5-nitrofuran-2-yl)methoxy]benzonitrile
CID 43143176
N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
CID 54309944
N-[3-methyl-1-[(5-nitrofuran-2-yl)methoxy]butan-2-ylidene]hydroxylamine
CID 142657545

Frequently Asked Questions

What is the IUPAC name of bis[(5-nitrofuran-2-yl)methyl] carbonate?
The IUPAC name of bis[(5-nitrofuran-2-yl)methyl] carbonate (CID 175203098) is bis[(5-nitrofuran-2-yl)methyl] carbonate.
What is the SMILES notation for bis[(5-nitrofuran-2-yl)methyl] carbonate?
The canonical SMILES for bis[(5-nitrofuran-2-yl)methyl] carbonate is O=C(OCc1ccc([N+](=O)[O-])o1)OCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of bis[(5-nitrofuran-2-yl)methyl] carbonate?
The InChIKey is ZZVCTOLZUYIZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O9/c14-11(19-5-7-1-3-9(21-7)12(15)16)20-6-8-2-4-10(22-8)13(17)18/h1-4H,5-6H2.
What are the key properties of bis[(5-nitrofuran-2-yl)methyl] carbonate?
bis[(5-nitrofuran-2-yl)methyl] carbonate has a molecular weight of 312.19 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5-nitrofuran-2-yl)methyl] carbonate is sourced from PubChem (CID 175203098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).