2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan

C14H14N2O6 — CID 58463818

IUPAC2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan
SMILESCC(C)c1ccc(OCc2ccc([N+](=O)[O-])o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O6/c1-9(2)10-3-5-13(12(7-10)15(17)18)21-8-11-4-6-14(22-11)16(19)20/h3-7,9H,8H2,1-2H3
InChIKeyILHGERWDLYFTOI-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.80
Rot. Bonds6

About 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan

2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan (PubChem CID 58463818) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan.

Molecular Properties

Compound Name2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan
PubChem CID58463818
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan
SMILESCC(C)c1ccc(OCc2ccc([N+](=O)[O-])o2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14N2O6/c1-9(2)10-3-5-13(12(7-10)15(17)18)21-8-11-4-6-14(22-11)16(19)20/h3-7,9H,8H2,1-2H3
InChIKeyILHGERWDLYFTOI-UHFFFAOYSA-N
XLogP3.80
TPSA108.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.80
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

2-[(5-bromo-2-methylphenoxy)methyl]-5-nitrofuran
CID 107284289
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014
5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid
CID 4681812
1-(methoxymethyl)-2-nitro-4-propan-2-ylbenzene
CID 156841490
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 19461245
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
5-[(2-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19446371
3-[(5-nitrofuran-2-yl)methoxy]pyridine-2-carboxylic acid
CID 61380335
4-[(5-nitrofuran-2-yl)methoxy]benzonitrile
CID 43143176

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan?
The IUPAC name of 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan (CID 58463818) is 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan.
What is the SMILES notation for 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan?
The canonical SMILES for 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan is CC(C)c1ccc(OCc2ccc([N+](=O)[O-])o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan?
The InChIKey is ILHGERWDLYFTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-9(2)10-3-5-13(12(7-10)15(17)18)21-8-11-4-6-14(22-11)16(19)20/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan?
2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan has a molecular weight of 306.27 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan is sourced from PubChem (CID 58463818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).