2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol

C17H14N2O7 — CID 10959272

IUPAC2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol
SMILESCc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)o1
InChIInChI=1S/C17H14N2O7/c1-9-3-5-14(25-9)16(15-6-4-10(2)26-15)12-7-11(18(21)22)8-13(17(12)20)19(23)24/h3-8,16,20H,1-2H3
InChIKeyYTOSDYKJKRRFRM-UHFFFAOYSA-N
MW358.31 g/mol
LogP4.19
Rot. Bonds5

About 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol

2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol (PubChem CID 10959272) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol.

Molecular Properties

Compound Name2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol
PubChem CID10959272
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol
SMILESCc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)o1
InChIInChI=1S/C17H14N2O7/c1-9-3-5-14(25-9)16(15-6-4-10(2)26-15)12-7-11(18(21)22)8-13(17(12)20)19(23)24/h3-8,16,20H,1-2H3
InChIKeyYTOSDYKJKRRFRM-UHFFFAOYSA-N
XLogP4.19
TPSA132.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate
CID 7054856
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol
CID 2753254
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053

Frequently Asked Questions

What is the IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol?
The IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol (CID 10959272) is 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol.
What is the SMILES notation for 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol?
The canonical SMILES for 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol is Cc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)o1.
What is the InChIKey of 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol?
The InChIKey is YTOSDYKJKRRFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O7/c1-9-3-5-14(25-9)16(15-6-4-10(2)26-15)12-7-11(18(21)22)8-13(17(12)20)19(23)24/h3-8,16,20H,1-2H3.
What are the key properties of 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol?
2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol has a molecular weight of 358.31 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol is sourced from PubChem (CID 10959272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).