(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol

C13H13NO6 — CID 61087514

IUPAC(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
SMILESCOc1ccc(C(O)c2ccc([N+](=O)[O-])o2)c(OC)c1
InChIInChI=1S/C13H13NO6/c1-18-8-3-4-9(11(7-8)19-2)13(15)10-5-6-12(20-10)14(16)17/h3-7,13,15H,1-2H3
InChIKeyACGGRQNUWFOXJC-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.29
Rot. Bonds5

About (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol

(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol (PubChem CID 61087514) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
PubChem CID61087514
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
SMILESCOc1ccc(C(O)c2ccc([N+](=O)[O-])o2)c(OC)c1
InChIInChI=1S/C13H13NO6/c1-18-8-3-4-9(11(7-8)19-2)13(15)10-5-6-12(20-10)14(16)17/h3-7,13,15H,1-2H3
InChIKeyACGGRQNUWFOXJC-UHFFFAOYSA-N
XLogP2.29
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
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-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
CID 61095917
(5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 104546223
(2,6-difluoro-4-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61099625
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61098807
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61084065
(S)-(2,4-dimethoxyphenyl)-(3-methyl-4-nitrophenyl)methanol
CID 100804148
(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61101709
N-(2,4-dimethoxyphenyl)-5-nitrofuran-2-carboxamide
CID 743335
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol
CID 61087360

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol?
The IUPAC name of (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol (CID 61087514) is (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol.
What is the SMILES notation for (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol?
The canonical SMILES for (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol is COc1ccc(C(O)c2ccc([N+](=O)[O-])o2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol?
The InChIKey is ACGGRQNUWFOXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-18-8-3-4-9(11(7-8)19-2)13(15)10-5-6-12(20-10)14(16)17/h3-7,13,15H,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol?
(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol has a molecular weight of 279.25 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol is sourced from PubChem (CID 61087514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).