(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol

C14H15NO4 — CID 61087360

IUPAC(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C14H15NO4/c1-8-6-9(2)13(10(3)7-8)14(16)11-4-5-12(19-11)15(17)18/h4-7,14,16H,1-3H3
InChIKeyXAQUJBLXRAFSTI-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.19
Rot. Bonds3

About (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol

(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol (PubChem CID 61087360) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol.

Molecular Properties

Compound Name(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol
PubChem CID61087360
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)c2ccc([N+](=O)[O-])o2)c(C)c1
InChIInChI=1S/C14H15NO4/c1-8-6-9(2)13(10(3)7-8)14(16)11-4-5-12(19-11)15(17)18/h4-7,14,16H,1-3H3
InChIKeyXAQUJBLXRAFSTI-UHFFFAOYSA-N
XLogP3.19
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[chloro-(2,4,6-trimethylphenyl)methyl]-5-nitrofuran
CID 61085395
(2,6-difluoro-4-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61099625
N-methyl-1-(5-nitrofuran-2-yl)-1-(2,3,5,6-tetramethylphenyl)methanamine
CID 43483960
5-nitro-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 17146023
(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61087514
(5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 104546223
(5-nitrofuran-2-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanol
CID 61101554
(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384480
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
CID 61095986
(3-bromo-5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61101709
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
CID 115484840
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
CID 61098950

Frequently Asked Questions

What is the IUPAC name of (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol?
The IUPAC name of (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol (CID 61087360) is (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol.
What is the SMILES notation for (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol?
The canonical SMILES for (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol is Cc1cc(C)c(C(O)c2ccc([N+](=O)[O-])o2)c(C)c1.
What is the InChIKey of (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol?
The InChIKey is XAQUJBLXRAFSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-8-6-9(2)13(10(3)7-8)14(16)11-4-5-12(19-11)15(17)18/h4-7,14,16H,1-3H3.
What are the key properties of (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol?
(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol has a molecular weight of 261.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol is sourced from PubChem (CID 61087360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).